SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SSRC10-673bd200/inputs/seq.fa: 1 curr_seq: _AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAAGGGAGUAGCUAGCGGUUUUGCCGUGAUGUUGUCGUCAAUCCGAAACUGUUUUCCGGCAACAUAUUAAAUAGCGAGACUUGUUUAAUUAUUAAACAGGUCUUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 109 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............................(((((((((...................)))))))))..........(((((((((((((...)))))))))))))..._ nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 34, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 33, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 32, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 31, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 30, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 89, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 88, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 87, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 86, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 84, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 79, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 78, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 77, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 16000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236869 (E_RNA) where: Base-Base interactions energy: -13.780 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1664.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -623.706337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.706337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.204596 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -192.361 Base-Backbone interact. energy: -1.061 local terms energy: -290.350209 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 29.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -699.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.060221 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -224.332 Base-Backbone interact. energy: -2.413 local terms energy: -289.592384 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -653.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.806872 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -202.037 Base-Backbone interact. energy: 0.703 local terms energy: -277.670013 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 24.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -581.308741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982650 (E_RNA) where: Base-Base interactions energy: -342.829 where: short stacking energy: -152.826 Base-Backbone interact. energy: -1.498 local terms energy: -257.655497 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 20.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -482.406947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.406947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316826 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.977 local terms energy: -237.019444 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 32.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -527.883254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439000 (E_RNA) where: Base-Base interactions energy: -304.267 where: short stacking energy: -139.928 Base-Backbone interact. energy: -2.165 local terms energy: -243.007306 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 21.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -571.759787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251561 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -167.601 Base-Backbone interact. energy: -1.198 local terms energy: -270.858917 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -497.974230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984433 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -155.874 Base-Backbone interact. energy: 0.679 local terms energy: -209.587387 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 18.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -467.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.552215 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.829 local terms energy: -215.823135 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 19.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -404.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.928899 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.292 local terms energy: -201.881048 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 28.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -760.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.369059 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -225.614 Base-Backbone interact. energy: -0.753 local terms energy: -301.648700 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -75.785 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -792.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.925586 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -211.736 Base-Backbone interact. energy: 0.167 local terms energy: -329.908200 where: bonds (distance) C4'-P energy: -79.424 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -76.037 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 16.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -723.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.994967 (E_RNA) where: Base-Base interactions energy: -446.935 where: short stacking energy: -194.130 Base-Backbone interact. energy: -0.853 local terms energy: -284.206431 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -75.097 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -636.524403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.524403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.225476 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -190.660 Base-Backbone interact. energy: -1.194 local terms energy: -274.149361 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -66.492 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 24.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -603.888630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.888630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602850 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.235 local terms energy: -264.419743 where: bonds (distance) C4'-P energy: -68.549 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -663.478203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.478203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.907960 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -187.576 Base-Backbone interact. energy: -1.367 local terms energy: -281.388687 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -570.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819378 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -173.895 Base-Backbone interact. energy: 2.220 local terms energy: -221.359097 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 16.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -611.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.982213 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -165.467 Base-Backbone interact. energy: 1.756 local terms energy: -258.965823 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -497.000829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.337407 (E_RNA) where: Base-Base interactions energy: -268.737 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.025 local terms energy: -240.575617 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 12.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -463.173644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.173644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.333117 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -111.439 Base-Backbone interact. energy: -1.082 local terms energy: -219.626115 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 18.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -876.542840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.542840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.477031 (E_RNA) where: Base-Base interactions energy: -557.385 where: short stacking energy: -249.555 Base-Backbone interact. energy: -0.744 local terms energy: -323.348372 where: bonds (distance) C4'-P energy: -71.025 bonds (distance) P-C4' energy: -67.774 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -69.490 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -756.120058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.120058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.901179 (E_RNA) where: Base-Base interactions energy: -467.482 where: short stacking energy: -239.855 Base-Backbone interact. energy: -0.024 local terms energy: -302.394309 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -765.655622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.655622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.164929 (E_RNA) where: Base-Base interactions energy: -482.415 where: short stacking energy: -212.193 Base-Backbone interact. energy: -2.058 local terms energy: -293.692310 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -76.739 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -731.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.014767 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -239.688 Base-Backbone interact. energy: 2.374 local terms energy: -264.793239 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -755.055994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.055994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.660398 (E_RNA) where: Base-Base interactions energy: -486.863 where: short stacking energy: -218.042 Base-Backbone interact. energy: -0.933 local terms energy: -268.864413 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -604.270131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.634833 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -161.732 Base-Backbone interact. energy: 0.723 local terms energy: -258.338250 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 17.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -597.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.603731 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.924 local terms energy: -232.291627 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 22.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -608.525023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.541062 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.920 local terms energy: -248.024070 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -585.139558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049978 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -152.355 Base-Backbone interact. energy: 0.254 local terms energy: -227.322955 where: bonds (distance) C4'-P energy: -66.954 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -517.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.978766 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -119.873 Base-Backbone interact. energy: -2.199 local terms energy: -214.633402 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 11.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -879.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.866426 (E_RNA) where: Base-Base interactions energy: -568.070 where: short stacking energy: -258.083 Base-Backbone interact. energy: 0.862 local terms energy: -315.657839 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -888.417433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.417433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.191428 (E_RNA) where: Base-Base interactions energy: -574.006 where: short stacking energy: -260.757 Base-Backbone interact. energy: 4.954 local terms energy: -323.138680 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -748.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.839562 (E_RNA) where: Base-Base interactions energy: -458.847 where: short stacking energy: -214.618 Base-Backbone interact. energy: -0.534 local terms energy: -304.459236 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -820.296614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.296614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.591749 (E_RNA) where: Base-Base interactions energy: -532.287 where: short stacking energy: -261.483 Base-Backbone interact. energy: 0.396 local terms energy: -290.700693 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -750.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.540343 (E_RNA) where: Base-Base interactions energy: -484.221 where: short stacking energy: -237.098 Base-Backbone interact. energy: 1.481 local terms energy: -269.799838 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -639.512314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.701058 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.956 local terms energy: -235.644028 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 19.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -569.610803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325230 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.067 local terms energy: -256.350113 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -635.128635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.128635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.707584 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -174.243 Base-Backbone interact. energy: 2.495 local terms energy: -250.833324 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -577.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592932 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.393 local terms energy: -233.654525 where: bonds (distance) C4'-P energy: -67.677 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -577.276982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132521 (E_RNA) where: Base-Base interactions energy: -349.952 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.129 local terms energy: -233.309788 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -900.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.750777 (E_RNA) where: Base-Base interactions energy: -592.396 where: short stacking energy: -257.028 Base-Backbone interact. energy: -0.135 local terms energy: -311.219758 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -934.208754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.208754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.763021 (E_RNA) where: Base-Base interactions energy: -600.848 where: short stacking energy: -282.938 Base-Backbone interact. energy: -0.384 local terms energy: -336.531647 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -893.089356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.089356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.498842 (E_RNA) where: Base-Base interactions energy: -581.995 where: short stacking energy: -257.057 Base-Backbone interact. energy: -1.164 local terms energy: -310.339528 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -740.524774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.524774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.997817 (E_RNA) where: Base-Base interactions energy: -465.745 where: short stacking energy: -206.813 Base-Backbone interact. energy: -0.866 local terms energy: -288.386519 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -731.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.796571 (E_RNA) where: Base-Base interactions energy: -477.733 where: short stacking energy: -223.045 Base-Backbone interact. energy: -3.224 local terms energy: -258.839878 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -726.783421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.054282 (E_RNA) where: Base-Base interactions energy: -465.690 where: short stacking energy: -212.388 Base-Backbone interact. energy: -1.519 local terms energy: -265.844977 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -730.489907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.489907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.493757 (E_RNA) where: Base-Base interactions energy: -454.271 where: short stacking energy: -215.965 Base-Backbone interact. energy: -2.030 local terms energy: -280.193078 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -532.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071104 (E_RNA) where: Base-Base interactions energy: -317.436 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.195 local terms energy: -226.440262 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -667.930026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.930026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.698407 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -197.492 Base-Backbone interact. energy: -2.656 local terms energy: -238.709811 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -577.602497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133247 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -133.834 Base-Backbone interact. energy: 0.087 local terms energy: -226.033875 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -960.528028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.528028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.812155 (E_RNA) where: Base-Base interactions energy: -625.826 where: short stacking energy: -274.059 Base-Backbone interact. energy: -2.112 local terms energy: -334.873335 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -942.471398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.471398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.194094 (E_RNA) where: Base-Base interactions energy: -630.121 where: short stacking energy: -287.060 Base-Backbone interact. energy: 0.815 local terms energy: -314.888709 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -933.621780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.621780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.057844 (E_RNA) where: Base-Base interactions energy: -639.511 where: short stacking energy: -276.049 Base-Backbone interact. energy: 1.521 local terms energy: -297.068244 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -840.134702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.134702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.856424 (E_RNA) where: Base-Base interactions energy: -533.262 where: short stacking energy: -251.559 Base-Backbone interact. energy: -0.807 local terms energy: -312.787981 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -709.924194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.924194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.273678 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -193.549 Base-Backbone interact. energy: -1.113 local terms energy: -272.138682 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 14.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -807.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.805473 (E_RNA) where: Base-Base interactions energy: -507.897 where: short stacking energy: -227.965 Base-Backbone interact. energy: 2.548 local terms energy: -306.456715 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -69.069 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -685.117796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.117796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.268614 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -193.746 Base-Backbone interact. energy: -1.199 local terms energy: -273.332275 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -710.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.127833 (E_RNA) where: Base-Base interactions energy: -452.928 where: short stacking energy: -197.583 Base-Backbone interact. energy: -1.895 local terms energy: -259.305604 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -501.221452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393880 (E_RNA) where: Base-Base interactions energy: -314.498 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.993 local terms energy: -198.902919 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -629.641902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.641902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352290 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -164.001 Base-Backbone interact. energy: 1.516 local terms energy: -239.226669 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -948.586872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.586872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.913417 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -269.175 Base-Backbone interact. energy: 0.328 local terms energy: -347.843099 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -935.104341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.816931 (E_RNA) where: Base-Base interactions energy: -616.399 where: short stacking energy: -265.251 Base-Backbone interact. energy: -1.207 local terms energy: -320.211061 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -70.924 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -950.741262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.741262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.766699 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -251.285 Base-Backbone interact. energy: -3.893 local terms energy: -304.992320 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -836.973048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.973048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.762639 (E_RNA) where: Base-Base interactions energy: -549.051 where: short stacking energy: -232.270 Base-Backbone interact. energy: -1.341 local terms energy: -291.370909 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -914.505588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.505588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.834042 (E_RNA) where: Base-Base interactions energy: -596.118 where: short stacking energy: -253.643 Base-Backbone interact. energy: -0.636 local terms energy: -318.079990 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -664.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.498662 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -196.754 Base-Backbone interact. energy: 1.338 local terms energy: -249.207491 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 14.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -747.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.892624 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -212.313 Base-Backbone interact. energy: -0.621 local terms energy: -271.199861 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -688.187249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.187249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.911791 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -191.541 Base-Backbone interact. energy: 3.680 local terms energy: -264.571819 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -640.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.567285 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -160.400 Base-Backbone interact. energy: 0.933 local terms energy: -259.565278 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -487.763690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092618 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -134.519 Base-Backbone interact. energy: -1.626 local terms energy: -188.402455 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 17.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -978.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.479661 (E_RNA) where: Base-Base interactions energy: -648.968 where: short stacking energy: -289.122 Base-Backbone interact. energy: 0.593 local terms energy: -332.104597 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -972.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.833212 (E_RNA) where: Base-Base interactions energy: -669.147 where: short stacking energy: -271.602 Base-Backbone interact. energy: -1.441 local terms energy: -303.244988 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -923.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.310028 (E_RNA) where: Base-Base interactions energy: -598.360 where: short stacking energy: -269.352 Base-Backbone interact. energy: -1.204 local terms energy: -325.746300 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -927.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.957322 (E_RNA) where: Base-Base interactions energy: -602.522 where: short stacking energy: -268.053 Base-Backbone interact. energy: 0.139 local terms energy: -325.574635 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -855.794607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.794607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.315521 (E_RNA) where: Base-Base interactions energy: -547.470 where: short stacking energy: -261.112 Base-Backbone interact. energy: -0.033 local terms energy: -312.811985 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -798.104984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.104984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.395334 (E_RNA) where: Base-Base interactions energy: -517.956 where: short stacking energy: -239.073 Base-Backbone interact. energy: -0.712 local terms energy: -280.727238 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -616.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.829794 (E_RNA) where: Base-Base interactions energy: -389.115 where: short stacking energy: -190.251 Base-Backbone interact. energy: -1.301 local terms energy: -250.413776 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 24.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -708.396542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.396542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.830947 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.518 local terms energy: -261.993150 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -696.186754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.186754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.659875 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -190.437 Base-Backbone interact. energy: -0.445 local terms energy: -280.607667 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -533.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544186 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -144.493 Base-Backbone interact. energy: 0.613 local terms energy: -225.861025 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1025.228186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.228186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.543013 (E_RNA) where: Base-Base interactions energy: -702.283 where: short stacking energy: -294.220 Base-Backbone interact. energy: 1.125 local terms energy: -325.384835 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -950.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.168000 (E_RNA) where: Base-Base interactions energy: -617.680 where: short stacking energy: -287.341 Base-Backbone interact. energy: -1.457 local terms energy: -334.031203 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -954.168285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.168285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.084293 (E_RNA) where: Base-Base interactions energy: -627.546 where: short stacking energy: -272.491 Base-Backbone interact. energy: 0.049 local terms energy: -331.587067 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -69.720 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -84.590 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -965.232391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.232391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.513246 (E_RNA) where: Base-Base interactions energy: -640.795 where: short stacking energy: -284.845 Base-Backbone interact. energy: -0.526 local terms energy: -324.191862 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -856.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.425516 (E_RNA) where: Base-Base interactions energy: -582.754 where: short stacking energy: -260.669 Base-Backbone interact. energy: 3.601 local terms energy: -278.272475 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -776.393107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.393107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.378757 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -231.555 Base-Backbone interact. energy: -0.351 local terms energy: -264.529841 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -768.909493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.909493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.761338 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -233.142 Base-Backbone interact. energy: 2.802 local terms energy: -277.793959 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -564.816384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668903 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -150.481 Base-Backbone interact. energy: -2.380 local terms energy: -227.485916 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 16.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -689.483330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.483330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.303983 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -190.111 Base-Backbone interact. energy: 0.903 local terms energy: -255.394611 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -604.206834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522895 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -180.966 Base-Backbone interact. energy: -1.203 local terms energy: -219.476116 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1031.002263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.002263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.403199 (E_RNA) where: Base-Base interactions energy: -711.472 where: short stacking energy: -255.101 Base-Backbone interact. energy: -1.079 local terms energy: -319.851591 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1030.085861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.085861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.279325 (E_RNA) where: Base-Base interactions energy: -676.635 where: short stacking energy: -311.076 Base-Backbone interact. energy: -1.836 local terms energy: -353.807787 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -80.071 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -89.650 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -938.387133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.387133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.063581 (E_RNA) where: Base-Base interactions energy: -618.696 where: short stacking energy: -290.553 Base-Backbone interact. energy: 2.252 local terms energy: -328.619073 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -997.184858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.184858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.307473 (E_RNA) where: Base-Base interactions energy: -660.987 where: short stacking energy: -278.992 Base-Backbone interact. energy: 0.158 local terms energy: -336.478585 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -867.112442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.112442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.982063 (E_RNA) where: Base-Base interactions energy: -549.580 where: short stacking energy: -245.892 Base-Backbone interact. energy: -0.886 local terms energy: -319.516291 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -790.975379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.975379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.313225 (E_RNA) where: Base-Base interactions energy: -520.653 where: short stacking energy: -244.510 Base-Backbone interact. energy: -1.034 local terms energy: -272.626815 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -776.821014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.821014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.755247 (E_RNA) where: Base-Base interactions energy: -499.978 where: short stacking energy: -213.034 Base-Backbone interact. energy: -1.315 local terms energy: -276.463056 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -727.923975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.923975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.981899 (E_RNA) where: Base-Base interactions energy: -482.811 where: short stacking energy: -213.049 Base-Backbone interact. energy: -2.314 local terms energy: -243.856600 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -665.874593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.874593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.161317 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -193.881 Base-Backbone interact. energy: 2.606 local terms energy: -239.755194 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -607.795898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383937 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.862 local terms energy: -212.784205 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1056.745848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.745848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.213721 (E_RNA) where: Base-Base interactions energy: -698.666 where: short stacking energy: -326.128 Base-Backbone interact. energy: -0.292 local terms energy: -360.255489 where: bonds (distance) C4'-P energy: -71.916 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -91.665 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1026.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.679807 (E_RNA) where: Base-Base interactions energy: -700.632 where: short stacking energy: -294.591 Base-Backbone interact. energy: -2.525 local terms energy: -323.522970 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -73.977 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1022.916483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.916483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.674801 (E_RNA) where: Base-Base interactions energy: -682.220 where: short stacking energy: -298.290 Base-Backbone interact. energy: 2.179 local terms energy: -343.634165 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -70.418 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -878.778478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.778478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.197065 (E_RNA) where: Base-Base interactions energy: -588.250 where: short stacking energy: -254.834 Base-Backbone interact. energy: -1.935 local terms energy: -292.012932 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -876.071228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.690243 (E_RNA) where: Base-Base interactions energy: -595.890 where: short stacking energy: -259.540 Base-Backbone interact. energy: 0.083 local terms energy: -281.883240 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -827.321873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.591338 (E_RNA) where: Base-Base interactions energy: -545.741 where: short stacking energy: -256.007 Base-Backbone interact. energy: 3.032 local terms energy: -285.882390 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -783.748799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.748799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.257712 (E_RNA) where: Base-Base interactions energy: -503.834 where: short stacking energy: -234.161 Base-Backbone interact. energy: -2.235 local terms energy: -278.188869 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -777.653027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.653027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.833279 (E_RNA) where: Base-Base interactions energy: -512.794 where: short stacking energy: -237.302 Base-Backbone interact. energy: -0.954 local terms energy: -265.085008 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -668.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.972373 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -185.572 Base-Backbone interact. energy: -0.596 local terms energy: -214.288464 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -594.924278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763194 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -152.579 Base-Backbone interact. energy: 1.307 local terms energy: -221.436278 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1021.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.800248 (E_RNA) where: Base-Base interactions energy: -667.521 where: short stacking energy: -293.177 Base-Backbone interact. energy: -2.708 local terms energy: -353.571012 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -978.073426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.073426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.637764 (E_RNA) where: Base-Base interactions energy: -663.055 where: short stacking energy: -267.617 Base-Backbone interact. energy: -0.105 local terms energy: -315.477191 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1018.080495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.080495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.967847 (E_RNA) where: Base-Base interactions energy: -696.354 where: short stacking energy: -274.928 Base-Backbone interact. energy: -3.162 local terms energy: -319.452613 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -925.215695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.215695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.722223 (E_RNA) where: Base-Base interactions energy: -606.155 where: short stacking energy: -274.126 Base-Backbone interact. energy: -1.030 local terms energy: -319.538005 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -864.286166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.286166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.003691 (E_RNA) where: Base-Base interactions energy: -568.711 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.272 local terms energy: -295.021591 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -853.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.621455 (E_RNA) where: Base-Base interactions energy: -549.597 where: short stacking energy: -259.756 Base-Backbone interact. energy: -0.430 local terms energy: -305.594278 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -746.855173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.855173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.997054 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -223.352 Base-Backbone interact. energy: -0.491 local terms energy: -272.188397 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -48.108 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -787.744541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.744541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.952391 (E_RNA) where: Base-Base interactions energy: -519.575 where: short stacking energy: -224.100 Base-Backbone interact. energy: -0.915 local terms energy: -268.462698 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -663.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.363097 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -173.752 Base-Backbone interact. energy: -1.401 local terms energy: -258.698892 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -599.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554453 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -163.355 Base-Backbone interact. energy: 2.830 local terms energy: -229.659638 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1040.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.278653 (E_RNA) where: Base-Base interactions energy: -680.685 where: short stacking energy: -312.972 Base-Backbone interact. energy: -1.068 local terms energy: -359.526051 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -996.150839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.150839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.030511 (E_RNA) where: Base-Base interactions energy: -679.389 where: short stacking energy: -269.364 Base-Backbone interact. energy: -1.004 local terms energy: -316.638138 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -71.857 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1001.853642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.248698 (E_RNA) where: Base-Base interactions energy: -668.637 where: short stacking energy: -286.736 Base-Backbone interact. energy: -0.015 local terms energy: -333.596676 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -82.891 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -959.698683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.268294 (E_RNA) where: Base-Base interactions energy: -648.037 where: short stacking energy: -275.800 Base-Backbone interact. energy: -0.737 local terms energy: -311.494577 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -882.132177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.132177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.889079 (E_RNA) where: Base-Base interactions energy: -594.645 where: short stacking energy: -248.350 Base-Backbone interact. energy: -1.068 local terms energy: -289.175774 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -823.746590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.746590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.250400 (E_RNA) where: Base-Base interactions energy: -525.840 where: short stacking energy: -254.666 Base-Backbone interact. energy: 3.010 local terms energy: -302.420306 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -63.857 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -841.639377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.639377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.011077 (E_RNA) where: Base-Base interactions energy: -538.536 where: short stacking energy: -238.584 Base-Backbone interact. energy: -1.129 local terms energy: -302.345884 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -73.358 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -736.040519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.040519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.393371 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -205.829 Base-Backbone interact. energy: -3.928 local terms energy: -253.126500 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -625.874891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.874891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.435553 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -181.444 Base-Backbone interact. energy: 0.088 local terms energy: -211.789616 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -592.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332766 (E_RNA) where: Base-Base interactions energy: -348.252 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.167 local terms energy: -248.913620 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1049.857618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.006764 (E_RNA) where: Base-Base interactions energy: -699.830 where: short stacking energy: -311.439 Base-Backbone interact. energy: -3.120 local terms energy: -349.056580 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -87.128 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1029.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.227449 (E_RNA) where: Base-Base interactions energy: -688.074 where: short stacking energy: -301.751 Base-Backbone interact. energy: -3.720 local terms energy: -338.433422 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -84.513 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -965.004487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.004487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.488697 (E_RNA) where: Base-Base interactions energy: -652.325 where: short stacking energy: -277.794 Base-Backbone interact. energy: -1.576 local terms energy: -311.587669 where: bonds (distance) C4'-P energy: -60.383 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -975.944789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.944789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.227390 (E_RNA) where: Base-Base interactions energy: -655.008 where: short stacking energy: -255.395 Base-Backbone interact. energy: -0.446 local terms energy: -320.773498 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -892.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.200868 (E_RNA) where: Base-Base interactions energy: -610.087 where: short stacking energy: -271.150 Base-Backbone interact. energy: -1.276 local terms energy: -283.837175 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -849.196068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.196068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.987804 (E_RNA) where: Base-Base interactions energy: -565.853 where: short stacking energy: -246.014 Base-Backbone interact. energy: -2.946 local terms energy: -281.188846 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -800.782644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.303515 (E_RNA) where: Base-Base interactions energy: -522.158 where: short stacking energy: -258.625 Base-Backbone interact. energy: -1.100 local terms energy: -278.045827 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -774.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.053959 (E_RNA) where: Base-Base interactions energy: -501.115 where: short stacking energy: -222.756 Base-Backbone interact. energy: -1.012 local terms energy: -273.927351 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -705.127538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.127538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.169908 (E_RNA) where: Base-Base interactions energy: -464.460 where: short stacking energy: -201.907 Base-Backbone interact. energy: -0.954 local terms energy: -247.756380 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -661.632509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.632509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.677273 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -197.274 Base-Backbone interact. energy: 0.273 local terms energy: -227.319726 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1097.192920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.192920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.473274 (E_RNA) where: Base-Base interactions energy: -721.317 where: short stacking energy: -298.993 Base-Backbone interact. energy: -2.846 local terms energy: -373.310709 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1011.983086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.983086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.694849 (E_RNA) where: Base-Base interactions energy: -677.746 where: short stacking energy: -309.817 Base-Backbone interact. energy: -1.406 local terms energy: -334.543161 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -88.578 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -993.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.666941 (E_RNA) where: Base-Base interactions energy: -697.334 where: short stacking energy: -291.799 Base-Backbone interact. energy: -1.458 local terms energy: -295.874431 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -973.909452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.909452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.190153 (E_RNA) where: Base-Base interactions energy: -652.729 where: short stacking energy: -269.247 Base-Backbone interact. energy: -1.448 local terms energy: -320.012958 where: bonds (distance) C4'-P energy: -75.747 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -932.755534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.755534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.548828 (E_RNA) where: Base-Base interactions energy: -613.093 where: short stacking energy: -267.610 Base-Backbone interact. energy: -1.427 local terms energy: -320.028427 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -64.789 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -869.800680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.144786 (E_RNA) where: Base-Base interactions energy: -577.364 where: short stacking energy: -253.834 Base-Backbone interact. energy: -1.180 local terms energy: -291.600831 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -825.412254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.412254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.183316 (E_RNA) where: Base-Base interactions energy: -547.456 where: short stacking energy: -247.591 Base-Backbone interact. energy: 0.349 local terms energy: -279.076381 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -780.410782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.410782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.977919 (E_RNA) where: Base-Base interactions energy: -523.607 where: short stacking energy: -232.454 Base-Backbone interact. energy: 0.617 local terms energy: -257.987822 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -695.899498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.899498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.196191 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -207.206 Base-Backbone interact. energy: 0.160 local terms energy: -235.057583 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -668.404864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.404864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.286870 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -202.722 Base-Backbone interact. energy: 10.055 local terms energy: -254.265867 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1077.435957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.435957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.207821 (E_RNA) where: Base-Base interactions energy: -713.977 where: short stacking energy: -323.367 Base-Backbone interact. energy: -0.795 local terms energy: -363.435968 where: bonds (distance) C4'-P energy: -72.609 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1037.774796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.774796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.361478 (E_RNA) where: Base-Base interactions energy: -711.291 where: short stacking energy: -312.291 Base-Backbone interact. energy: -1.348 local terms energy: -325.721984 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -974.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.123067 (E_RNA) where: Base-Base interactions energy: -654.073 where: short stacking energy: -287.048 Base-Backbone interact. energy: -0.119 local terms energy: -323.931471 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -81.337 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1003.985599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.985599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.067621 (E_RNA) where: Base-Base interactions energy: -676.988 where: short stacking energy: -286.915 Base-Backbone interact. energy: -0.574 local terms energy: -327.505633 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -872.331919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.331919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.466412 (E_RNA) where: Base-Base interactions energy: -569.278 where: short stacking energy: -246.723 Base-Backbone interact. energy: -0.204 local terms energy: -304.984510 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -878.880218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.880218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145608 (E_RNA) where: Base-Base interactions energy: -568.459 where: short stacking energy: -254.507 Base-Backbone interact. energy: 2.432 local terms energy: -314.118491 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -818.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.629552 (E_RNA) where: Base-Base interactions energy: -536.450 where: short stacking energy: -256.807 Base-Backbone interact. energy: -0.304 local terms energy: -282.874851 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -669.694418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.694418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.266294 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -198.752 Base-Backbone interact. energy: 2.129 local terms energy: -236.396449 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -729.498677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.674414 (E_RNA) where: Base-Base interactions energy: -488.937 where: short stacking energy: -207.518 Base-Backbone interact. energy: -0.597 local terms energy: -241.140682 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -669.471983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.471983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.051664 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -182.766 Base-Backbone interact. energy: 3.624 local terms energy: -258.810010 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1088.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.692617 (E_RNA) where: Base-Base interactions energy: -723.664 where: short stacking energy: -301.681 Base-Backbone interact. energy: -0.798 local terms energy: -364.231088 where: bonds (distance) C4'-P energy: -76.657 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -93.784 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1026.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.415285 (E_RNA) where: Base-Base interactions energy: -695.994 where: short stacking energy: -297.959 Base-Backbone interact. energy: -0.450 local terms energy: -330.971357 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -995.547020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.547020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.208462 (E_RNA) where: Base-Base interactions energy: -653.679 where: short stacking energy: -316.001 Base-Backbone interact. energy: -0.828 local terms energy: -342.701750 where: bonds (distance) C4'-P energy: -64.090 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -93.784 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1004.815861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.815861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.615638 (E_RNA) where: Base-Base interactions energy: -676.736 where: short stacking energy: -272.250 Base-Backbone interact. energy: -2.105 local terms energy: -326.774966 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -74.206 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -84.752 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -869.607882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.607882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.299996 (E_RNA) where: Base-Base interactions energy: -567.352 where: short stacking energy: -236.003 Base-Backbone interact. energy: 0.866 local terms energy: -305.813926 where: bonds (distance) C4'-P energy: -72.034 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -868.911282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.166186 (E_RNA) where: Base-Base interactions energy: -582.928 where: short stacking energy: -274.768 Base-Backbone interact. energy: -2.124 local terms energy: -286.114771 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -843.668129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.668129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.526214 (E_RNA) where: Base-Base interactions energy: -574.950 where: short stacking energy: -250.572 Base-Backbone interact. energy: -3.355 local terms energy: -266.221880 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -691.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.260770 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -189.841 Base-Backbone interact. energy: 1.595 local terms energy: -269.775473 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -744.129733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.129733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.428406 (E_RNA) where: Base-Base interactions energy: -466.236 where: short stacking energy: -199.592 Base-Backbone interact. energy: -0.546 local terms energy: -278.647048 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -728.817883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.817883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.006355 (E_RNA) where: Base-Base interactions energy: -473.186 where: short stacking energy: -197.762 Base-Backbone interact. energy: -1.009 local terms energy: -255.811415 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1097.020010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.020010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.483626 (E_RNA) where: Base-Base interactions energy: -756.719 where: short stacking energy: -307.760 Base-Backbone interact. energy: -1.504 local terms energy: -339.260958 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1004.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.148769 (E_RNA) where: Base-Base interactions energy: -686.310 where: short stacking energy: -300.652 Base-Backbone interact. energy: 1.071 local terms energy: -319.909889 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1008.011966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.011966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.564378 (E_RNA) where: Base-Base interactions energy: -676.176 where: short stacking energy: -315.569 Base-Backbone interact. energy: 0.988 local terms energy: -334.376866 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1003.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.128479 (E_RNA) where: Base-Base interactions energy: -688.633 where: short stacking energy: -290.232 Base-Backbone interact. energy: -1.681 local terms energy: -313.814565 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -905.042053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.042053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.566867 (E_RNA) where: Base-Base interactions energy: -609.686 where: short stacking energy: -253.550 Base-Backbone interact. energy: 3.741 local terms energy: -299.621899 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -900.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.388652 (E_RNA) where: Base-Base interactions energy: -601.882 where: short stacking energy: -279.389 Base-Backbone interact. energy: -0.551 local terms energy: -297.955113 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -830.101079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.101079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.099979 (E_RNA) where: Base-Base interactions energy: -544.016 where: short stacking energy: -231.546 Base-Backbone interact. energy: -2.014 local terms energy: -285.069510 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -762.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.247032 (E_RNA) where: Base-Base interactions energy: -499.138 where: short stacking energy: -215.169 Base-Backbone interact. energy: -1.285 local terms energy: -265.824262 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -697.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.389633 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -200.778 Base-Backbone interact. energy: 0.166 local terms energy: -243.123995 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -755.419130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.419130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.789411 (E_RNA) where: Base-Base interactions energy: -501.922 where: short stacking energy: -214.808 Base-Backbone interact. energy: 4.557 local terms energy: -259.424059 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1097.272823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.272823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.511002 (E_RNA) where: Base-Base interactions energy: -748.309 where: short stacking energy: -308.671 Base-Backbone interact. energy: -0.947 local terms energy: -348.255356 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1013.762264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.762264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.000192 (E_RNA) where: Base-Base interactions energy: -679.613 where: short stacking energy: -304.097 Base-Backbone interact. energy: -1.235 local terms energy: -334.152197 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1048.086140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.086140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.672343 (E_RNA) where: Base-Base interactions energy: -732.337 where: short stacking energy: -283.653 Base-Backbone interact. energy: -1.880 local terms energy: -314.455161 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -962.789721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.789721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.183622 (E_RNA) where: Base-Base interactions energy: -635.596 where: short stacking energy: -279.636 Base-Backbone interact. energy: -0.384 local terms energy: -328.203495 where: bonds (distance) C4'-P energy: -68.210 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -980.847954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.847954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.315983 (E_RNA) where: Base-Base interactions energy: -671.617 where: short stacking energy: -297.514 Base-Backbone interact. energy: -0.620 local terms energy: -309.078812 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -880.974068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.974068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.723624 (E_RNA) where: Base-Base interactions energy: -583.229 where: short stacking energy: -253.380 Base-Backbone interact. energy: -2.431 local terms energy: -296.063343 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -772.807721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.807721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.026040 (E_RNA) where: Base-Base interactions energy: -501.990 where: short stacking energy: -220.313 Base-Backbone interact. energy: -2.239 local terms energy: -269.797249 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -794.301341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.301341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.037031 (E_RNA) where: Base-Base interactions energy: -522.210 where: short stacking energy: -214.882 Base-Backbone interact. energy: -0.890 local terms energy: -271.937002 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -745.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.886329 (E_RNA) where: Base-Base interactions energy: -481.525 where: short stacking energy: -186.097 Base-Backbone interact. energy: -0.967 local terms energy: -263.394346 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -733.102480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.102480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.984574 (E_RNA) where: Base-Base interactions energy: -473.226 where: short stacking energy: -204.585 Base-Backbone interact. energy: 3.211 local terms energy: -265.969381 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1094.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.706736 (E_RNA) where: Base-Base interactions energy: -739.549 where: short stacking energy: -324.089 Base-Backbone interact. energy: -1.066 local terms energy: -354.091673 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -91.479 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1092.146552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.146552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.425250 (E_RNA) where: Base-Base interactions energy: -747.219 where: short stacking energy: -304.733 Base-Backbone interact. energy: -0.773 local terms energy: -344.433896 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -989.415896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.415896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.516001 (E_RNA) where: Base-Base interactions energy: -674.264 where: short stacking energy: -269.713 Base-Backbone interact. energy: -0.039 local terms energy: -317.213229 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1006.742478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.742478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.759125 (E_RNA) where: Base-Base interactions energy: -681.867 where: short stacking energy: -297.842 Base-Backbone interact. energy: 6.777 local terms energy: -332.668899 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -922.764522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.764522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.091629 (E_RNA) where: Base-Base interactions energy: -611.018 where: short stacking energy: -256.029 Base-Backbone interact. energy: -0.715 local terms energy: -312.358956 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -73.462 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -852.706937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.706937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.713377 (E_RNA) where: Base-Base interactions energy: -576.931 where: short stacking energy: -237.066 Base-Backbone interact. energy: 0.094 local terms energy: -276.875939 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -803.448139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.448139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.741825 (E_RNA) where: Base-Base interactions energy: -544.617 where: short stacking energy: -221.873 Base-Backbone interact. energy: -0.032 local terms energy: -265.092807 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -739.502214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.502214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.469739 (E_RNA) where: Base-Base interactions energy: -462.669 where: short stacking energy: -200.015 Base-Backbone interact. energy: -0.952 local terms energy: -276.849069 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -742.529193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.529193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.288189 (E_RNA) where: Base-Base interactions energy: -475.212 where: short stacking energy: -216.894 Base-Backbone interact. energy: -1.140 local terms energy: -267.936636 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -755.801398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.801398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.508305 (E_RNA) where: Base-Base interactions energy: -514.981 where: short stacking energy: -205.483 Base-Backbone interact. energy: -1.708 local terms energy: -242.819629 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1103.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.554156 (E_RNA) where: Base-Base interactions energy: -782.468 where: short stacking energy: -319.879 Base-Backbone interact. energy: 0.336 local terms energy: -322.422350 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1085.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.364199 (E_RNA) where: Base-Base interactions energy: -724.662 where: short stacking energy: -345.477 Base-Backbone interact. energy: 2.173 local terms energy: -363.875312 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1030.993120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.993120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.325974 (E_RNA) where: Base-Base interactions energy: -690.705 where: short stacking energy: -305.016 Base-Backbone interact. energy: -1.089 local terms energy: -339.531707 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -990.475367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.475367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.480618 (E_RNA) where: Base-Base interactions energy: -683.567 where: short stacking energy: -295.425 Base-Backbone interact. energy: 2.159 local terms energy: -311.072297 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -72.864 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -940.121180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.121180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.801974 (E_RNA) where: Base-Base interactions energy: -626.148 where: short stacking energy: -271.343 Base-Backbone interact. energy: 0.594 local terms energy: -318.247465 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -863.859589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.859589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.163252 (E_RNA) where: Base-Base interactions energy: -577.048 where: short stacking energy: -249.859 Base-Backbone interact. energy: 0.340 local terms energy: -291.455575 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -796.640625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.640625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.596757 (E_RNA) where: Base-Base interactions energy: -527.539 where: short stacking energy: -242.057 Base-Backbone interact. energy: -0.523 local terms energy: -269.534719 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -729.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.080767 (E_RNA) where: Base-Base interactions energy: -500.044 where: short stacking energy: -228.750 Base-Backbone interact. energy: -0.773 local terms energy: -230.264456 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -764.700349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.700349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.981411 (E_RNA) where: Base-Base interactions energy: -503.100 where: short stacking energy: -195.577 Base-Backbone interact. energy: 0.059 local terms energy: -261.940326 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -70.209 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -696.413260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.413260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.275350 (E_RNA) where: Base-Base interactions energy: -457.985 where: short stacking energy: -194.685 Base-Backbone interact. energy: 2.428 local terms energy: -242.717966 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1100.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.978477 (E_RNA) where: Base-Base interactions energy: -753.618 where: short stacking energy: -316.607 Base-Backbone interact. energy: 0.623 local terms energy: -347.983784 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1103.513009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.513009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.304858 (E_RNA) where: Base-Base interactions energy: -734.462 where: short stacking energy: -336.510 Base-Backbone interact. energy: -2.414 local terms energy: -367.428878 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1036.017681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.017681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.784452 (E_RNA) where: Base-Base interactions energy: -717.940 where: short stacking energy: -319.454 Base-Backbone interact. energy: 0.374 local terms energy: -319.218435 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -976.808425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.808425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.847058 (E_RNA) where: Base-Base interactions energy: -664.805 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.346 local terms energy: -312.696269 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -967.475654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.475654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.385645 (E_RNA) where: Base-Base interactions energy: -627.956 where: short stacking energy: -278.869 Base-Backbone interact. energy: -0.511 local terms energy: -339.917879 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -893.289029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.289029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.131973 (E_RNA) where: Base-Base interactions energy: -584.429 where: short stacking energy: -227.309 Base-Backbone interact. energy: 4.187 local terms energy: -313.889786 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -773.957117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.957117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.428973 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -221.430 Base-Backbone interact. energy: -2.014 local terms energy: -271.940542 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -805.955347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.955347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.604877 (E_RNA) where: Base-Base interactions energy: -522.413 where: short stacking energy: -218.941 Base-Backbone interact. energy: -0.765 local terms energy: -284.426637 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -751.627212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.627212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.509587 (E_RNA) where: Base-Base interactions energy: -494.030 where: short stacking energy: -212.523 Base-Backbone interact. energy: -0.415 local terms energy: -258.063898 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -674.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.108123 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -182.698 Base-Backbone interact. energy: -1.330 local terms energy: -233.433495 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1106.239871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.239871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.044890 (E_RNA) where: Base-Base interactions energy: -756.528 where: short stacking energy: -308.647 Base-Backbone interact. energy: -4.157 local terms energy: -346.359410 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1099.410105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.410105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.794570 (E_RNA) where: Base-Base interactions energy: -741.902 where: short stacking energy: -325.723 Base-Backbone interact. energy: -1.031 local terms energy: -356.860814 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1016.480347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.480347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.181506 (E_RNA) where: Base-Base interactions energy: -675.883 where: short stacking energy: -297.464 Base-Backbone interact. energy: -1.784 local terms energy: -339.513917 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -85.776 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1000.690434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.690434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.337910 (E_RNA) where: Base-Base interactions energy: -687.167 where: short stacking energy: -301.578 Base-Backbone interact. energy: 1.095 local terms energy: -315.266037 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -74.967 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -894.520440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.520440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.091241 (E_RNA) where: Base-Base interactions energy: -581.530 where: short stacking energy: -252.223 Base-Backbone interact. energy: 0.955 local terms energy: -314.516330 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -75.411 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -66.065 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -899.078252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.674144 (E_RNA) where: Base-Base interactions energy: -589.343 where: short stacking energy: -280.285 Base-Backbone interact. energy: -0.586 local terms energy: -310.745533 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -817.940278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.940278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.434365 (E_RNA) where: Base-Base interactions energy: -544.771 where: short stacking energy: -222.075 Base-Backbone interact. energy: 0.830 local terms energy: -274.494017 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -742.052026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.052026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.843242 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -190.038 Base-Backbone interact. energy: 1.756 local terms energy: -280.786557 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -733.849360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.849360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.192681 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -205.285 Base-Backbone interact. energy: -0.927 local terms energy: -257.398987 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -678.976870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.976870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.581803 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -194.280 Base-Backbone interact. energy: 2.633 local terms energy: -246.572011 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1108.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.365795 (E_RNA) where: Base-Base interactions energy: -746.401 where: short stacking energy: -336.379 Base-Backbone interact. energy: 1.609 local terms energy: -363.574603 where: bonds (distance) C4'-P energy: -66.114 bonds (distance) P-C4' energy: -78.222 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1111.158159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.158159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.683217 (E_RNA) where: Base-Base interactions energy: -755.376 where: short stacking energy: -314.561 Base-Backbone interact. energy: -0.273 local terms energy: -356.033807 where: bonds (distance) C4'-P energy: -70.995 bonds (distance) P-C4' energy: -67.420 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -91.777 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -999.573275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.573275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.062572 (E_RNA) where: Base-Base interactions energy: -663.767 where: short stacking energy: -282.481 Base-Backbone interact. energy: -1.208 local terms energy: -335.087600 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -85.685 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -980.435591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.435591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.752499 (E_RNA) where: Base-Base interactions energy: -663.363 where: short stacking energy: -282.972 Base-Backbone interact. energy: -0.118 local terms energy: -318.271219 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -77.631 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -884.899739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.899739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.260530 (E_RNA) where: Base-Base interactions energy: -582.692 where: short stacking energy: -270.549 Base-Backbone interact. energy: -0.053 local terms energy: -304.515637 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -933.823637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.823637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.067687 (E_RNA) where: Base-Base interactions energy: -619.821 where: short stacking energy: -269.650 Base-Backbone interact. energy: -1.841 local terms energy: -312.406252 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -854.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.802960 (E_RNA) where: Base-Base interactions energy: -558.202 where: short stacking energy: -248.109 Base-Backbone interact. energy: -0.999 local terms energy: -295.601678 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -744.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.065493 (E_RNA) where: Base-Base interactions energy: -489.389 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.767 local terms energy: -255.909953 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -759.378441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.159390 (E_RNA) where: Base-Base interactions energy: -496.582 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.647 local terms energy: -262.930618 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -689.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.615756 (E_RNA) where: Base-Base interactions energy: -450.854 where: short stacking energy: -189.156 Base-Backbone interact. energy: 1.126 local terms energy: -240.887945 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1158.003603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.003603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.096401 (E_RNA) where: Base-Base interactions energy: -789.053 where: short stacking energy: -342.995 Base-Backbone interact. energy: -0.698 local terms energy: -368.345198 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -59.425 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1079.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.860567 (E_RNA) where: Base-Base interactions energy: -730.354 where: short stacking energy: -310.703 Base-Backbone interact. energy: -0.910 local terms energy: -348.596447 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1006.926764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.926764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.411704 (E_RNA) where: Base-Base interactions energy: -690.201 where: short stacking energy: -296.538 Base-Backbone interact. energy: 2.938 local terms energy: -320.148047 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -988.668105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.668105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.190987 (E_RNA) where: Base-Base interactions energy: -666.951 where: short stacking energy: -293.913 Base-Backbone interact. energy: -2.924 local terms energy: -319.315567 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -84.570 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -953.972243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.972243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.414089 (E_RNA) where: Base-Base interactions energy: -642.027 where: short stacking energy: -292.447 Base-Backbone interact. energy: -1.157 local terms energy: -311.230765 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -816.235687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.235687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.859132 (E_RNA) where: Base-Base interactions energy: -539.303 where: short stacking energy: -226.876 Base-Backbone interact. energy: -0.786 local terms energy: -277.769837 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -860.561335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.561335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.903557 (E_RNA) where: Base-Base interactions energy: -573.258 where: short stacking energy: -248.241 Base-Backbone interact. energy: -1.892 local terms energy: -286.753620 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -741.932956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.411367 (E_RNA) where: Base-Base interactions energy: -482.085 where: short stacking energy: -190.431 Base-Backbone interact. energy: -3.361 local terms energy: -256.965957 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -742.580438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.880378 (E_RNA) where: Base-Base interactions energy: -474.345 where: short stacking energy: -208.957 Base-Backbone interact. energy: 1.918 local terms energy: -271.453120 where: bonds (distance) C4'-P energy: -71.828 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -684.414410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.414410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.912984 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -185.478 Base-Backbone interact. energy: -1.957 local terms energy: -240.089554 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -65.670 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1143.013914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.013914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.145791 (E_RNA) where: Base-Base interactions energy: -782.301 where: short stacking energy: -332.402 Base-Backbone interact. energy: -1.998 local terms energy: -358.846267 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -96.932 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1085.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.321163 (E_RNA) where: Base-Base interactions energy: -727.892 where: short stacking energy: -309.689 Base-Backbone interact. energy: -1.897 local terms energy: -355.531679 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1035.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.371223 (E_RNA) where: Base-Base interactions energy: -729.880 where: short stacking energy: -307.676 Base-Backbone interact. energy: 3.085 local terms energy: -309.576189 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -74.408 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1051.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.653429 (E_RNA) where: Base-Base interactions energy: -703.275 where: short stacking energy: -303.856 Base-Backbone interact. energy: -0.318 local terms energy: -348.060252 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -91.684 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -972.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.579927 (E_RNA) where: Base-Base interactions energy: -651.171 where: short stacking energy: -297.103 Base-Backbone interact. energy: 1.936 local terms energy: -324.345531 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -95.184 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -900.572435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.068502 (E_RNA) where: Base-Base interactions energy: -600.815 where: short stacking energy: -271.370 Base-Backbone interact. energy: -1.877 local terms energy: -300.376630 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -770.811711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.811711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.800497 (E_RNA) where: Base-Base interactions energy: -479.916 where: short stacking energy: -206.741 Base-Backbone interact. energy: -1.399 local terms energy: -291.485678 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -811.882640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.882640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.038178 (E_RNA) where: Base-Base interactions energy: -526.268 where: short stacking energy: -229.974 Base-Backbone interact. energy: -1.590 local terms energy: -285.180836 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -692.225839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.670394 (E_RNA) where: Base-Base interactions energy: -453.354 where: short stacking energy: -196.492 Base-Backbone interact. energy: 0.407 local terms energy: -240.723523 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -688.548795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.548795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.401263 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -195.863 Base-Backbone interact. energy: 1.716 local terms energy: -253.335757 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1150.166086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.166086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.682514 (E_RNA) where: Base-Base interactions energy: -794.001 where: short stacking energy: -353.035 Base-Backbone interact. energy: -2.532 local terms energy: -354.149958 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -94.945 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1081.639774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.639774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.166394 (E_RNA) where: Base-Base interactions energy: -733.112 where: short stacking energy: -313.101 Base-Backbone interact. energy: -1.116 local terms energy: -347.938147 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1047.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.943545 (E_RNA) where: Base-Base interactions energy: -698.983 where: short stacking energy: -305.309 Base-Backbone interact. energy: -0.264 local terms energy: -348.696234 where: bonds (distance) C4'-P energy: -73.900 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1003.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.077730 (E_RNA) where: Base-Base interactions energy: -709.231 where: short stacking energy: -280.609 Base-Backbone interact. energy: -0.396 local terms energy: -296.450311 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -943.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.795145 (E_RNA) where: Base-Base interactions energy: -618.674 where: short stacking energy: -282.631 Base-Backbone interact. energy: 0.859 local terms energy: -325.980527 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -902.484822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.484822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.763211 (E_RNA) where: Base-Base interactions energy: -601.160 where: short stacking energy: -256.804 Base-Backbone interact. energy: -0.448 local terms energy: -301.154934 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -843.275973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.275973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.976404 (E_RNA) where: Base-Base interactions energy: -547.599 where: short stacking energy: -240.619 Base-Backbone interact. energy: -0.674 local terms energy: -295.703363 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -737.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.069213 (E_RNA) where: Base-Base interactions energy: -469.332 where: short stacking energy: -219.357 Base-Backbone interact. energy: 0.526 local terms energy: -272.263083 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -69.533 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -679.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.066662 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -196.803 Base-Backbone interact. energy: 1.520 local terms energy: -245.781144 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -676.985508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.950827 (E_RNA) where: Base-Base interactions energy: -442.698 where: short stacking energy: -182.666 Base-Backbone interact. energy: -1.963 local terms energy: -233.290343 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1149.854338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.178537 (E_RNA) where: Base-Base interactions energy: -782.150 where: short stacking energy: -338.770 Base-Backbone interact. energy: -0.516 local terms energy: -367.511942 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -105.972 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1091.930812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.930812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.046157 (E_RNA) where: Base-Base interactions energy: -727.251 where: short stacking energy: -335.932 Base-Backbone interact. energy: -0.849 local terms energy: -363.946023 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -97.777 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1070.625872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.625872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.472036 (E_RNA) where: Base-Base interactions energy: -741.248 where: short stacking energy: -301.905 Base-Backbone interact. energy: 3.041 local terms energy: -333.264966 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -75.281 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -988.943526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.943526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.411770 (E_RNA) where: Base-Base interactions energy: -680.834 where: short stacking energy: -288.471 Base-Backbone interact. energy: 4.151 local terms energy: -313.728630 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -948.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.304008 (E_RNA) where: Base-Base interactions energy: -615.768 where: short stacking energy: -270.647 Base-Backbone interact. energy: -0.632 local terms energy: -331.904796 where: bonds (distance) C4'-P energy: -70.814 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -919.990123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.990123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.033266 (E_RNA) where: Base-Base interactions energy: -612.442 where: short stacking energy: -273.386 Base-Backbone interact. energy: -0.216 local terms energy: -308.374904 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -834.880648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.388206 (E_RNA) where: Base-Base interactions energy: -537.493 where: short stacking energy: -241.740 Base-Backbone interact. energy: 0.307 local terms energy: -301.203034 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -715.107911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906402 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -191.381 Base-Backbone interact. energy: 0.400 local terms energy: -272.150790 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -655.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.967108 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.833 local terms energy: -234.285700 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -699.105257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.105257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.547845 (E_RNA) where: Base-Base interactions energy: -466.303 where: short stacking energy: -183.962 Base-Backbone interact. energy: 3.461 local terms energy: -236.706042 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1116.687621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.687621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.819077 (E_RNA) where: Base-Base interactions energy: -731.175 where: short stacking energy: -324.079 Base-Backbone interact. energy: -2.535 local terms energy: -383.109147 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -77.964 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -103.619 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1144.743003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.743003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.273046 (E_RNA) where: Base-Base interactions energy: -766.715 where: short stacking energy: -342.530 Base-Backbone interact. energy: -1.178 local terms energy: -377.380185 where: bonds (distance) C4'-P energy: -70.338 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -83.444 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -104.654 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1076.938457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.938457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.585576 (E_RNA) where: Base-Base interactions energy: -719.392 where: short stacking energy: -279.159 Base-Backbone interact. energy: -1.933 local terms energy: -356.260793 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -74.964 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -987.102135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.102135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.959664 (E_RNA) where: Base-Base interactions energy: -682.326 where: short stacking energy: -268.287 Base-Backbone interact. energy: -4.911 local terms energy: -300.722643 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -983.021128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.021128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.374069 (E_RNA) where: Base-Base interactions energy: -640.625 where: short stacking energy: -284.728 Base-Backbone interact. energy: 1.499 local terms energy: -344.247477 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -893.954051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.954051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.929718 (E_RNA) where: Base-Base interactions energy: -581.710 where: short stacking energy: -266.094 Base-Backbone interact. energy: 1.423 local terms energy: -315.642674 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -71.396 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -861.268371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.268371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.245663 (E_RNA) where: Base-Base interactions energy: -563.278 where: short stacking energy: -247.601 Base-Backbone interact. energy: -3.042 local terms energy: -295.925379 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -752.054898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.054898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.792236 (E_RNA) where: Base-Base interactions energy: -490.208 where: short stacking energy: -214.948 Base-Backbone interact. energy: 1.222 local terms energy: -263.806147 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -710.683313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.683313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.655450 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -192.013 Base-Backbone interact. energy: 1.570 local terms energy: -278.816394 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -645.610608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.610608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.062002 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -180.391 Base-Backbone interact. energy: 0.872 local terms energy: -244.543456 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1111.441834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.441834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.756795 (E_RNA) where: Base-Base interactions energy: -732.648 where: short stacking energy: -340.905 Base-Backbone interact. energy: -1.115 local terms energy: -377.994250 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -109.017 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1130.740553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.740553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.885435 (E_RNA) where: Base-Base interactions energy: -765.727 where: short stacking energy: -318.392 Base-Backbone interact. energy: 0.308 local terms energy: -366.466938 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -74.322 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -96.365 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1031.695493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.695493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.424270 (E_RNA) where: Base-Base interactions energy: -691.459 where: short stacking energy: -286.570 Base-Backbone interact. energy: -3.524 local terms energy: -337.440621 where: bonds (distance) C4'-P energy: -73.696 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -998.770221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.770221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.765715 (E_RNA) where: Base-Base interactions energy: -689.478 where: short stacking energy: -269.474 Base-Backbone interact. energy: -2.811 local terms energy: -309.476769 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -979.771725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.771725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.811026 (E_RNA) where: Base-Base interactions energy: -640.266 where: short stacking energy: -293.174 Base-Backbone interact. energy: 0.103 local terms energy: -340.648204 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -865.695702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.695702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.082189 (E_RNA) where: Base-Base interactions energy: -582.315 where: short stacking energy: -258.025 Base-Backbone interact. energy: -0.449 local terms energy: -283.318054 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -856.861434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.861434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.073256 (E_RNA) where: Base-Base interactions energy: -583.382 where: short stacking energy: -258.031 Base-Backbone interact. energy: -1.313 local terms energy: -273.378137 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -717.899729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.899729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.961954 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -215.295 Base-Backbone interact. energy: 0.525 local terms energy: -270.257814 where: bonds (distance) C4'-P energy: -72.404 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -732.957413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.957413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.912706 (E_RNA) where: Base-Base interactions energy: -468.538 where: short stacking energy: -202.779 Base-Backbone interact. energy: 0.094 local terms energy: -267.468646 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -604.871947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551597 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.229 local terms energy: -225.637874 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1141.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.082116 (E_RNA) where: Base-Base interactions energy: -768.656 where: short stacking energy: -344.484 Base-Backbone interact. energy: 1.128 local terms energy: -374.554232 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -81.334 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1141.860132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.860132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.109363 (E_RNA) where: Base-Base interactions energy: -781.904 where: short stacking energy: -343.936 Base-Backbone interact. energy: -0.893 local terms energy: -359.311748 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -97.819 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1045.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.751814 (E_RNA) where: Base-Base interactions energy: -702.356 where: short stacking energy: -307.185 Base-Backbone interact. energy: 0.661 local terms energy: -345.056125 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -86.985 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1029.507157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.507157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.581466 (E_RNA) where: Base-Base interactions energy: -724.227 where: short stacking energy: -296.200 Base-Backbone interact. energy: -1.956 local terms energy: -304.398934 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -989.895227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.895227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.221960 (E_RNA) where: Base-Base interactions energy: -652.099 where: short stacking energy: -301.477 Base-Backbone interact. energy: 2.214 local terms energy: -340.336302 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -885.693617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.693617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.932380 (E_RNA) where: Base-Base interactions energy: -594.796 where: short stacking energy: -260.554 Base-Backbone interact. energy: 0.897 local terms energy: -293.033227 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -836.449932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.449932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.049112 (E_RNA) where: Base-Base interactions energy: -556.227 where: short stacking energy: -240.905 Base-Backbone interact. energy: -0.761 local terms energy: -282.061093 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -742.358676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.358676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.823311 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.350 local terms energy: -292.128596 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -739.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.151826 (E_RNA) where: Base-Base interactions energy: -498.791 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.322 local terms energy: -241.037987 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -612.182591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297147 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -173.848 Base-Backbone interact. energy: 0.973 local terms energy: -236.619400 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1135.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.433655 (E_RNA) where: Base-Base interactions energy: -762.906 where: short stacking energy: -337.010 Base-Backbone interact. energy: -1.596 local terms energy: -370.931858 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -101.179 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1131.947625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.947625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.340751 (E_RNA) where: Base-Base interactions energy: -777.416 where: short stacking energy: -345.009 Base-Backbone interact. energy: -1.232 local terms energy: -353.693056 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -83.934 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -108.698 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1047.675819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.675819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.414639 (E_RNA) where: Base-Base interactions energy: -711.232 where: short stacking energy: -317.715 Base-Backbone interact. energy: -1.330 local terms energy: -335.852338 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1018.124373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.124373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.427195 (E_RNA) where: Base-Base interactions energy: -726.580 where: short stacking energy: -295.920 Base-Backbone interact. energy: 4.194 local terms energy: -296.041185 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1049.942144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.942144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.497607 (E_RNA) where: Base-Base interactions energy: -702.253 where: short stacking energy: -309.986 Base-Backbone interact. energy: -1.049 local terms energy: -347.195646 where: bonds (distance) C4'-P energy: -70.497 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -94.407 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -867.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.152471 (E_RNA) where: Base-Base interactions energy: -556.487 where: short stacking energy: -260.583 Base-Backbone interact. energy: -0.350 local terms energy: -311.316023 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -869.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.357859 (E_RNA) where: Base-Base interactions energy: -581.051 where: short stacking energy: -239.587 Base-Backbone interact. energy: -3.096 local terms energy: -286.211438 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -727.277891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.277891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.671005 (E_RNA) where: Base-Base interactions energy: -468.007 where: short stacking energy: -210.935 Base-Backbone interact. energy: 1.642 local terms energy: -261.305110 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -700.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.926941 (E_RNA) where: Base-Base interactions energy: -460.758 where: short stacking energy: -196.908 Base-Backbone interact. energy: 4.769 local terms energy: -244.938238 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -609.847540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.847540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.431401 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -165.689 Base-Backbone interact. energy: 2.198 local terms energy: -226.276138 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1165.211816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.211816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.894622 (E_RNA) where: Base-Base interactions energy: -792.143 where: short stacking energy: -348.319 Base-Backbone interact. energy: -1.970 local terms energy: -371.781189 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -73.790 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -105.382 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1094.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.163069 (E_RNA) where: Base-Base interactions energy: -730.443 where: short stacking energy: -321.559 Base-Backbone interact. energy: -1.531 local terms energy: -363.189316 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -97.974 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1046.485682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.485682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.871374 (E_RNA) where: Base-Base interactions energy: -714.340 where: short stacking energy: -307.635 Base-Backbone interact. energy: -2.492 local terms energy: -331.039586 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1025.377011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.791241 (E_RNA) where: Base-Base interactions energy: -690.575 where: short stacking energy: -295.448 Base-Backbone interact. energy: -1.005 local terms energy: -335.210588 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1016.504968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.504968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.910737 (E_RNA) where: Base-Base interactions energy: -679.155 where: short stacking energy: -299.307 Base-Backbone interact. energy: -1.230 local terms energy: -336.526094 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -97.073 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -907.823480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.823480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.317242 (E_RNA) where: Base-Base interactions energy: -596.489 where: short stacking energy: -256.124 Base-Backbone interact. energy: -0.945 local terms energy: -310.883614 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -70.691 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -897.246265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.246265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.500088 (E_RNA) where: Base-Base interactions energy: -608.313 where: short stacking energy: -276.494 Base-Backbone interact. energy: -1.009 local terms energy: -289.177924 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -757.436992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.436992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.498030 (E_RNA) where: Base-Base interactions energy: -469.949 where: short stacking energy: -210.132 Base-Backbone interact. energy: -1.938 local terms energy: -288.611315 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -705.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.516334 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -195.606 Base-Backbone interact. energy: 0.436 local terms energy: -255.245285 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -639.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.536473 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -163.098 Base-Backbone interact. energy: 0.363 local terms energy: -222.682220 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1140.769247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.769247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.253127 (E_RNA) where: Base-Base interactions energy: -755.319 where: short stacking energy: -334.485 Base-Backbone interact. energy: -0.119 local terms energy: -385.814542 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -80.426 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1084.300439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.300439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.557022 (E_RNA) where: Base-Base interactions energy: -714.765 where: short stacking energy: -318.654 Base-Backbone interact. energy: -0.269 local terms energy: -369.522927 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -96.512 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1037.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.168413 (E_RNA) where: Base-Base interactions energy: -679.072 where: short stacking energy: -287.796 Base-Backbone interact. energy: -1.904 local terms energy: -358.192320 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -82.262 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1047.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.501046 (E_RNA) where: Base-Base interactions energy: -739.439 where: short stacking energy: -292.565 Base-Backbone interact. energy: -2.642 local terms energy: -306.419469 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1012.085690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.085690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.750354 (E_RNA) where: Base-Base interactions energy: -676.874 where: short stacking energy: -281.655 Base-Backbone interact. energy: -1.014 local terms energy: -334.863167 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -902.024035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.024035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.183505 (E_RNA) where: Base-Base interactions energy: -615.255 where: short stacking energy: -277.115 Base-Backbone interact. energy: -0.439 local terms energy: -287.488766 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -864.866429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.866429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.646232 (E_RNA) where: Base-Base interactions energy: -576.736 where: short stacking energy: -245.437 Base-Backbone interact. energy: 0.185 local terms energy: -292.095163 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -735.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.889568 (E_RNA) where: Base-Base interactions energy: -493.757 where: short stacking energy: -208.363 Base-Backbone interact. energy: -2.520 local terms energy: -240.612556 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -719.230443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.230443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.616999 (E_RNA) where: Base-Base interactions energy: -458.432 where: short stacking energy: -190.895 Base-Backbone interact. energy: 0.916 local terms energy: -263.100498 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -610.387622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388292 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.633 local terms energy: -233.245803 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1145.126457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.464159 (E_RNA) where: Base-Base interactions energy: -775.348 where: short stacking energy: -351.218 Base-Backbone interact. energy: -1.235 local terms energy: -368.881417 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1076.174809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.174809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.751532 (E_RNA) where: Base-Base interactions energy: -721.603 where: short stacking energy: -304.354 Base-Backbone interact. energy: -0.893 local terms energy: -354.255300 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1077.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.784296 (E_RNA) where: Base-Base interactions energy: -737.481 where: short stacking energy: -309.590 Base-Backbone interact. energy: -1.590 local terms energy: -339.713676 where: bonds (distance) C4'-P energy: -75.756 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1033.599971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.599971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.787350 (E_RNA) where: Base-Base interactions energy: -731.927 where: short stacking energy: -292.469 Base-Backbone interact. energy: 2.520 local terms energy: -305.380441 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -997.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.728169 (E_RNA) where: Base-Base interactions energy: -659.643 where: short stacking energy: -292.585 Base-Backbone interact. energy: -0.816 local terms energy: -337.269156 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -922.236476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.236476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.812330 (E_RNA) where: Base-Base interactions energy: -610.898 where: short stacking energy: -262.223 Base-Backbone interact. energy: -1.762 local terms energy: -310.152171 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -856.597168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.597168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.218016 (E_RNA) where: Base-Base interactions energy: -580.141 where: short stacking energy: -231.122 Base-Backbone interact. energy: 1.315 local terms energy: -283.392156 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -718.972445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.972445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.686397 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -193.239 Base-Backbone interact. energy: -1.516 local terms energy: -274.005021 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -755.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.281547 (E_RNA) where: Base-Base interactions energy: -492.376 where: short stacking energy: -222.796 Base-Backbone interact. energy: -2.076 local terms energy: -262.829105 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -595.723095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887347 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -177.235 Base-Backbone interact. energy: -2.233 local terms energy: -213.218323 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1140.173801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.173801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.829043 (E_RNA) where: Base-Base interactions energy: -780.676 where: short stacking energy: -363.190 Base-Backbone interact. energy: -0.464 local terms energy: -359.689268 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -71.370 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -100.251 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1111.678934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.678934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.341858 (E_RNA) where: Base-Base interactions energy: -767.120 where: short stacking energy: -298.632 Base-Backbone interact. energy: -2.471 local terms energy: -342.750731 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -83.831 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1030.819637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.819637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.043460 (E_RNA) where: Base-Base interactions energy: -703.097 where: short stacking energy: -308.880 Base-Backbone interact. energy: -0.380 local terms energy: -327.566133 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -89.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1037.623320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.623320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.037313 (E_RNA) where: Base-Base interactions energy: -695.566 where: short stacking energy: -303.875 Base-Backbone interact. energy: -2.092 local terms energy: -340.379226 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1000.229759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.229759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.524479 (E_RNA) where: Base-Base interactions energy: -663.792 where: short stacking energy: -264.724 Base-Backbone interact. energy: -1.730 local terms energy: -335.002353 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -85.747 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -933.570673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.570673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.418538 (E_RNA) where: Base-Base interactions energy: -633.719 where: short stacking energy: -286.828 Base-Backbone interact. energy: 0.050 local terms energy: -300.749800 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -79.888 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -855.871660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.871660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.382326 (E_RNA) where: Base-Base interactions energy: -572.083 where: short stacking energy: -232.975 Base-Backbone interact. energy: -0.106 local terms energy: -284.193571 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -756.013266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.013266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.604098 (E_RNA) where: Base-Base interactions energy: -488.079 where: short stacking energy: -224.715 Base-Backbone interact. energy: 2.389 local terms energy: -270.914098 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -722.832985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.832985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993447 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -211.106 Base-Backbone interact. energy: -1.668 local terms energy: -285.120132 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -637.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.388828 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.862 local terms energy: -241.892192 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1143.584249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.584249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.267069 (E_RNA) where: Base-Base interactions energy: -787.761 where: short stacking energy: -353.663 Base-Backbone interact. energy: 0.693 local terms energy: -357.199247 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -105.958 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1082.791073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.791073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.335269 (E_RNA) where: Base-Base interactions energy: -747.942 where: short stacking energy: -311.545 Base-Backbone interact. energy: -2.036 local terms energy: -333.357094 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1026.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.208581 (E_RNA) where: Base-Base interactions energy: -685.043 where: short stacking energy: -287.050 Base-Backbone interact. energy: -0.556 local terms energy: -340.610286 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -72.271 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -89.822 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1032.702806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.702806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.502933 (E_RNA) where: Base-Base interactions energy: -714.298 where: short stacking energy: -311.410 Base-Backbone interact. energy: 0.874 local terms energy: -320.078837 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -981.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.388780 (E_RNA) where: Base-Base interactions energy: -663.898 where: short stacking energy: -289.280 Base-Backbone interact. energy: -1.520 local terms energy: -316.970857 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -76.469 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -909.842669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.842669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.072180 (E_RNA) where: Base-Base interactions energy: -593.731 where: short stacking energy: -256.216 Base-Backbone interact. energy: 0.194 local terms energy: -316.534606 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -71.720 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -889.660292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.660292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.351924 (E_RNA) where: Base-Base interactions energy: -595.923 where: short stacking energy: -239.667 Base-Backbone interact. energy: -0.495 local terms energy: -293.934307 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -764.900003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.900003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.521348 (E_RNA) where: Base-Base interactions energy: -510.402 where: short stacking energy: -234.747 Base-Backbone interact. energy: -1.486 local terms energy: -253.633466 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -773.089714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.089714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.209361 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -234.479 Base-Backbone interact. energy: -0.782 local terms energy: -279.877203 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -597.981030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488488 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -172.459 Base-Backbone interact. energy: 1.479 local terms energy: -203.839925 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1141.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.750806 (E_RNA) where: Base-Base interactions energy: -754.971 where: short stacking energy: -338.949 Base-Backbone interact. energy: -0.164 local terms energy: -388.615682 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -106.884 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1116.368904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.368904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.059748 (E_RNA) where: Base-Base interactions energy: -776.630 where: short stacking energy: -298.534 Base-Backbone interact. energy: -1.453 local terms energy: -338.976690 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1046.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.199913 (E_RNA) where: Base-Base interactions energy: -698.408 where: short stacking energy: -286.986 Base-Backbone interact. energy: 0.113 local terms energy: -349.905304 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1046.883230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.883230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.288848 (E_RNA) where: Base-Base interactions energy: -699.790 where: short stacking energy: -307.359 Base-Backbone interact. energy: -1.377 local terms energy: -346.122531 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1010.854565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.854565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.471338 (E_RNA) where: Base-Base interactions energy: -701.600 where: short stacking energy: -295.044 Base-Backbone interact. energy: -0.234 local terms energy: -309.637252 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -966.832893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.832893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.626094 (E_RNA) where: Base-Base interactions energy: -654.429 where: short stacking energy: -294.672 Base-Backbone interact. energy: -0.545 local terms energy: -312.652435 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -843.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.212011 (E_RNA) where: Base-Base interactions energy: -560.325 where: short stacking energy: -217.814 Base-Backbone interact. energy: 1.806 local terms energy: -285.693262 where: bonds (distance) C4'-P energy: -58.119 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -736.073268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.073268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.656590 (E_RNA) where: Base-Base interactions energy: -490.321 where: short stacking energy: -221.256 Base-Backbone interact. energy: -2.357 local terms energy: -243.978359 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -715.453809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.453809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.635564 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -209.383 Base-Backbone interact. energy: -0.950 local terms energy: -272.735223 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -71.505 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -562.242828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288720 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -160.046 Base-Backbone interact. energy: 1.686 local terms energy: -223.910637 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1138.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.129442 (E_RNA) where: Base-Base interactions energy: -759.975 where: short stacking energy: -330.904 Base-Backbone interact. energy: -1.311 local terms energy: -377.843659 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -102.632 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1088.653180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.653180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.836541 (E_RNA) where: Base-Base interactions energy: -756.180 where: short stacking energy: -329.394 Base-Backbone interact. energy: -2.801 local terms energy: -330.855472 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1071.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.149770 (E_RNA) where: Base-Base interactions energy: -723.086 where: short stacking energy: -321.762 Base-Backbone interact. energy: -0.411 local terms energy: -348.653475 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -59.701 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1051.735912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.735912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.293860 (E_RNA) where: Base-Base interactions energy: -730.506 where: short stacking energy: -311.962 Base-Backbone interact. energy: 1.879 local terms energy: -323.667158 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1043.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.396829 (E_RNA) where: Base-Base interactions energy: -718.662 where: short stacking energy: -301.155 Base-Backbone interact. energy: -0.821 local terms energy: -324.913256 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -956.506314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.506314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.300350 (E_RNA) where: Base-Base interactions energy: -634.793 where: short stacking energy: -279.235 Base-Backbone interact. energy: -1.305 local terms energy: -321.202023 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -825.252116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.252116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.679497 (E_RNA) where: Base-Base interactions energy: -543.484 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.354 local terms energy: -281.841988 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -734.081804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.081804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.021264 (E_RNA) where: Base-Base interactions energy: -477.481 where: short stacking energy: -207.011 Base-Backbone interact. energy: 0.992 local terms energy: -259.532571 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -729.992422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.992422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.040749 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -206.023 Base-Backbone interact. energy: 0.126 local terms energy: -283.728422 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -562.972814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028595 (E_RNA) where: Base-Base interactions energy: -346.232 where: short stacking energy: -141.724 Base-Backbone interact. energy: 1.318 local terms energy: -233.114485 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1139.783722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.783722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.916700 (E_RNA) where: Base-Base interactions energy: -770.006 where: short stacking energy: -342.845 Base-Backbone interact. energy: -1.928 local terms energy: -367.982203 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -106.998 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1089.659281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.659281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.454605 (E_RNA) where: Base-Base interactions energy: -727.933 where: short stacking energy: -321.407 Base-Backbone interact. energy: -2.800 local terms energy: -360.721375 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1074.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.972907 (E_RNA) where: Base-Base interactions energy: -740.857 where: short stacking energy: -295.168 Base-Backbone interact. energy: -1.742 local terms energy: -332.373538 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -86.986 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1069.547054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.547054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.897313 (E_RNA) where: Base-Base interactions energy: -752.596 where: short stacking energy: -299.243 Base-Backbone interact. energy: 1.180 local terms energy: -318.481109 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -984.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.894423 (E_RNA) where: Base-Base interactions energy: -652.297 where: short stacking energy: -275.895 Base-Backbone interact. energy: -1.104 local terms energy: -331.493393 where: bonds (distance) C4'-P energy: -70.865 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -983.409921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.409921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.013937 (E_RNA) where: Base-Base interactions energy: -661.711 where: short stacking energy: -288.537 Base-Backbone interact. energy: -0.108 local terms energy: -322.195400 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -844.895074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.895074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.272462 (E_RNA) where: Base-Base interactions energy: -539.307 where: short stacking energy: -213.583 Base-Backbone interact. energy: -1.432 local terms energy: -305.534251 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -77.838 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -787.562011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.970152 (E_RNA) where: Base-Base interactions energy: -512.069 where: short stacking energy: -240.858 Base-Backbone interact. energy: -1.542 local terms energy: -274.358717 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -720.436151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.436151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.191755 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -203.053 Base-Backbone interact. energy: 0.619 local terms energy: -277.494157 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -595.615694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461682 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -142.663 Base-Backbone interact. energy: 1.304 local terms energy: -228.592363 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1141.755302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.755302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.339791 (E_RNA) where: Base-Base interactions energy: -764.200 where: short stacking energy: -329.391 Base-Backbone interact. energy: -1.137 local terms energy: -377.002366 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -103.434 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1086.717390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.717390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.739330 (E_RNA) where: Base-Base interactions energy: -727.416 where: short stacking energy: -319.932 Base-Backbone interact. energy: -0.799 local terms energy: -359.524337 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -75.688 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -88.983 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1081.172636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.172636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.084552 (E_RNA) where: Base-Base interactions energy: -743.631 where: short stacking energy: -311.642 Base-Backbone interact. energy: 0.082 local terms energy: -338.535425 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -94.765 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1060.713901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.713901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.392965 (E_RNA) where: Base-Base interactions energy: -711.703 where: short stacking energy: -295.116 Base-Backbone interact. energy: 0.330 local terms energy: -350.020086 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1050.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.821015 (E_RNA) where: Base-Base interactions energy: -717.430 where: short stacking energy: -308.420 Base-Backbone interact. energy: -0.595 local terms energy: -332.796212 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -96.446 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -992.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.934039 (E_RNA) where: Base-Base interactions energy: -672.390 where: short stacking energy: -291.287 Base-Backbone interact. energy: -2.085 local terms energy: -319.459658 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -81.171 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -846.730327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.730327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.115025 (E_RNA) where: Base-Base interactions energy: -575.883 where: short stacking energy: -231.091 Base-Backbone interact. energy: -1.041 local terms energy: -270.190919 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -804.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.571585 (E_RNA) where: Base-Base interactions energy: -523.823 where: short stacking energy: -237.909 Base-Backbone interact. energy: -0.807 local terms energy: -281.941912 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -778.226299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.226299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.789273 (E_RNA) where: Base-Base interactions energy: -502.923 where: short stacking energy: -228.797 Base-Backbone interact. energy: 0.404 local terms energy: -276.270501 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -627.884678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.884678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.374173 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.849 local terms energy: -231.815034 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1151.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.198632 (E_RNA) where: Base-Base interactions energy: -793.852 where: short stacking energy: -350.029 Base-Backbone interact. energy: 0.125 local terms energy: -358.472172 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -97.720 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1102.766877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.673342 (E_RNA) where: Base-Base interactions energy: -754.270 where: short stacking energy: -323.278 Base-Backbone interact. energy: 5.683 local terms energy: -355.086245 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -95.578 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1102.309208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.309208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.374311 (E_RNA) where: Base-Base interactions energy: -742.355 where: short stacking energy: -335.361 Base-Backbone interact. energy: 0.330 local terms energy: -361.349572 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -76.330 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -97.415 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1067.167780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.167780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.395625 (E_RNA) where: Base-Base interactions energy: -726.836 where: short stacking energy: -313.355 Base-Backbone interact. energy: -1.218 local terms energy: -339.341518 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1018.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.962135 (E_RNA) where: Base-Base interactions energy: -684.778 where: short stacking energy: -295.986 Base-Backbone interact. energy: -2.152 local terms energy: -332.032768 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -925.931938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.931938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.595219 (E_RNA) where: Base-Base interactions energy: -625.746 where: short stacking energy: -268.473 Base-Backbone interact. energy: -1.848 local terms energy: -299.001938 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -928.333895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.333895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.001230 (E_RNA) where: Base-Base interactions energy: -613.229 where: short stacking energy: -280.073 Base-Backbone interact. energy: -1.886 local terms energy: -314.885397 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -801.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.822095 (E_RNA) where: Base-Base interactions energy: -537.343 where: short stacking energy: -226.085 Base-Backbone interact. energy: -1.157 local terms energy: -263.322293 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -798.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.564872 (E_RNA) where: Base-Base interactions energy: -542.322 where: short stacking energy: -254.563 Base-Backbone interact. energy: 3.011 local terms energy: -260.253441 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -662.679520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.679520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.511200 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.062 local terms energy: -249.212758 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1162.900963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.900963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.190448 (E_RNA) where: Base-Base interactions energy: -802.287 where: short stacking energy: -357.323 Base-Backbone interact. energy: -1.187 local terms energy: -359.715863 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -98.813 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1121.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.387173 (E_RNA) where: Base-Base interactions energy: -758.686 where: short stacking energy: -324.117 Base-Backbone interact. energy: -2.883 local terms energy: -359.818347 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -95.915 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1087.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.387236 (E_RNA) where: Base-Base interactions energy: -753.981 where: short stacking energy: -319.060 Base-Backbone interact. energy: -0.812 local terms energy: -332.594020 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -91.268 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1078.844867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.844867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.432577 (E_RNA) where: Base-Base interactions energy: -722.229 where: short stacking energy: -324.582 Base-Backbone interact. energy: -0.743 local terms energy: -356.460459 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -101.521 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -981.395622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.395622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.166058 (E_RNA) where: Base-Base interactions energy: -667.787 where: short stacking energy: -281.799 Base-Backbone interact. energy: 3.126 local terms energy: -317.504734 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -929.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.802754 (E_RNA) where: Base-Base interactions energy: -635.316 where: short stacking energy: -259.102 Base-Backbone interact. energy: -0.707 local terms energy: -293.779712 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -947.191915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.191915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.139301 (E_RNA) where: Base-Base interactions energy: -637.734 where: short stacking energy: -273.355 Base-Backbone interact. energy: 0.352 local terms energy: -310.756939 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -764.604374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.604374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.687326 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -222.464 Base-Backbone interact. energy: -1.142 local terms energy: -273.359659 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -785.189297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.189297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.677895 (E_RNA) where: Base-Base interactions energy: -537.144 where: short stacking energy: -241.297 Base-Backbone interact. energy: -0.694 local terms energy: -248.839973 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -642.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744191 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.671 local terms energy: -260.046174 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -65.372 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1155.474613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.474613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.993104 (E_RNA) where: Base-Base interactions energy: -795.095 where: short stacking energy: -346.085 Base-Backbone interact. energy: -1.837 local terms energy: -359.061049 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -99.905 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1114.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.463683 (E_RNA) where: Base-Base interactions energy: -760.108 where: short stacking energy: -331.964 Base-Backbone interact. energy: 1.311 local terms energy: -355.666229 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1105.676578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.676578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.992913 (E_RNA) where: Base-Base interactions energy: -739.057 where: short stacking energy: -329.260 Base-Backbone interact. energy: -0.810 local terms energy: -366.125808 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1061.865331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.865331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.522818 (E_RNA) where: Base-Base interactions energy: -707.272 where: short stacking energy: -316.102 Base-Backbone interact. energy: -1.037 local terms energy: -354.214261 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1018.250919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.250919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.624425 (E_RNA) where: Base-Base interactions energy: -671.740 where: short stacking energy: -272.377 Base-Backbone interact. energy: -1.552 local terms energy: -345.332888 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -94.723 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -959.941447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.941447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.349236 (E_RNA) where: Base-Base interactions energy: -670.705 where: short stacking energy: -276.044 Base-Backbone interact. energy: -1.730 local terms energy: -287.914660 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -946.472769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.472769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.900839 (E_RNA) where: Base-Base interactions energy: -652.495 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.465 local terms energy: -293.941296 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -803.202451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.645390 (E_RNA) where: Base-Base interactions energy: -528.474 where: short stacking energy: -221.569 Base-Backbone interact. energy: 2.194 local terms energy: -278.364859 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -711.145748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.145748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.839523 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -202.510 Base-Backbone interact. energy: 1.061 local terms energy: -267.149529 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -666.341335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.824315 (E_RNA) where: Base-Base interactions energy: -454.711 where: short stacking energy: -186.305 Base-Backbone interact. energy: 1.556 local terms energy: -214.669460 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1134.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.941007 (E_RNA) where: Base-Base interactions energy: -759.028 where: short stacking energy: -342.881 Base-Backbone interact. energy: -2.546 local terms energy: -373.367221 where: bonds (distance) C4'-P energy: -68.993 bonds (distance) P-C4' energy: -74.612 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -99.702 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1095.592740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.592740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.242034 (E_RNA) where: Base-Base interactions energy: -737.231 where: short stacking energy: -306.602 Base-Backbone interact. energy: -2.072 local terms energy: -356.939078 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -90.589 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1071.052777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.052777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.752752 (E_RNA) where: Base-Base interactions energy: -723.857 where: short stacking energy: -329.839 Base-Backbone interact. energy: -1.311 local terms energy: -346.584354 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -96.302 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1068.749603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.749603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.571100 (E_RNA) where: Base-Base interactions energy: -728.655 where: short stacking energy: -316.524 Base-Backbone interact. energy: 0.460 local terms energy: -341.375558 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -102.114 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1032.798584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.798584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.937236 (E_RNA) where: Base-Base interactions energy: -709.914 where: short stacking energy: -277.187 Base-Backbone interact. energy: -1.754 local terms energy: -321.269189 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -935.134734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.134734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.393907 (E_RNA) where: Base-Base interactions energy: -633.417 where: short stacking energy: -288.425 Base-Backbone interact. energy: -1.505 local terms energy: -301.471588 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -941.067851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.067851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.082396 (E_RNA) where: Base-Base interactions energy: -634.139 where: short stacking energy: -276.478 Base-Backbone interact. energy: -0.848 local terms energy: -307.095178 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -756.710574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.710574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.189504 (E_RNA) where: Base-Base interactions energy: -488.325 where: short stacking energy: -215.701 Base-Backbone interact. energy: -0.287 local terms energy: -268.577383 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -697.868836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.868836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.617189 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -207.022 Base-Backbone interact. energy: -1.087 local terms energy: -257.155283 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -679.926846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.926846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.740735 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -178.898 Base-Backbone interact. energy: -0.338 local terms energy: -255.079533 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1137.134892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.134892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.479884 (E_RNA) where: Base-Base interactions energy: -780.054 where: short stacking energy: -351.390 Base-Backbone interact. energy: -1.763 local terms energy: -355.662924 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -98.666 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1092.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.858181 (E_RNA) where: Base-Base interactions energy: -740.623 where: short stacking energy: -316.210 Base-Backbone interact. energy: -2.207 local terms energy: -350.028336 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1073.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.933390 (E_RNA) where: Base-Base interactions energy: -731.639 where: short stacking energy: -324.192 Base-Backbone interact. energy: 0.331 local terms energy: -342.625678 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -80.330 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1057.854471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.854471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.298712 (E_RNA) where: Base-Base interactions energy: -709.555 where: short stacking energy: -310.853 Base-Backbone interact. energy: -1.091 local terms energy: -347.652077 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -96.866 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1014.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.822679 (E_RNA) where: Base-Base interactions energy: -697.220 where: short stacking energy: -293.510 Base-Backbone interact. energy: -0.756 local terms energy: -316.846814 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -965.002232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.002232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.745700 (E_RNA) where: Base-Base interactions energy: -652.198 where: short stacking energy: -276.186 Base-Backbone interact. energy: -1.470 local terms energy: -312.077725 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -918.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.605730 (E_RNA) where: Base-Base interactions energy: -624.614 where: short stacking energy: -281.258 Base-Backbone interact. energy: -0.929 local terms energy: -295.062987 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -84.675 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -714.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.793396 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -201.890 Base-Backbone interact. energy: 1.916 local terms energy: -274.431963 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -765.243220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.243220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.300439 (E_RNA) where: Base-Base interactions energy: -504.099 where: short stacking energy: -209.256 Base-Backbone interact. energy: -1.010 local terms energy: -262.192073 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -679.511068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.511068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.176014 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -196.845 Base-Backbone interact. energy: -0.756 local terms energy: -246.853870 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1129.721714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.721714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.026814 (E_RNA) where: Base-Base interactions energy: -755.207 where: short stacking energy: -330.667 Base-Backbone interact. energy: -1.067 local terms energy: -373.752965 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -96.580 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1099.303252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.303252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.068889 (E_RNA) where: Base-Base interactions energy: -732.941 where: short stacking energy: -312.346 Base-Backbone interact. energy: -2.112 local terms energy: -365.015979 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -92.133 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1082.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.739648 (E_RNA) where: Base-Base interactions energy: -733.640 where: short stacking energy: -328.988 Base-Backbone interact. energy: -0.745 local terms energy: -348.354641 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -59.473 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1022.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.460072 (E_RNA) where: Base-Base interactions energy: -690.536 where: short stacking energy: -312.124 Base-Backbone interact. energy: -0.471 local terms energy: -332.452260 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -939.352964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.352964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.603156 (E_RNA) where: Base-Base interactions energy: -636.570 where: short stacking energy: -242.564 Base-Backbone interact. energy: -2.687 local terms energy: -300.345941 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -976.097006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.097006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.967937 (E_RNA) where: Base-Base interactions energy: -664.089 where: short stacking energy: -284.991 Base-Backbone interact. energy: -0.653 local terms energy: -315.225586 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -940.618130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.618130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.227444 (E_RNA) where: Base-Base interactions energy: -625.346 where: short stacking energy: -281.854 Base-Backbone interact. energy: -0.376 local terms energy: -316.505059 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -706.390145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.390145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155713 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -189.001 Base-Backbone interact. energy: -1.676 local terms energy: -273.137705 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -760.661378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.661378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.569627 (E_RNA) where: Base-Base interactions energy: -495.196 where: short stacking energy: -224.153 Base-Backbone interact. energy: 0.889 local terms energy: -267.262659 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -711.489705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.489705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.731692 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -223.751 Base-Backbone interact. energy: 0.045 local terms energy: -252.858498 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1153.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.899365 (E_RNA) where: Base-Base interactions energy: -790.345 where: short stacking energy: -342.744 Base-Backbone interact. energy: -1.417 local terms energy: -362.136759 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1120.287651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.287651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.566271 (E_RNA) where: Base-Base interactions energy: -760.770 where: short stacking energy: -318.474 Base-Backbone interact. energy: -2.761 local terms energy: -357.034767 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -72.205 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1087.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.501591 (E_RNA) where: Base-Base interactions energy: -746.436 where: short stacking energy: -320.419 Base-Backbone interact. energy: -0.707 local terms energy: -341.358580 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -87.859 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1074.796972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.104834 (E_RNA) where: Base-Base interactions energy: -725.219 where: short stacking energy: -330.456 Base-Backbone interact. energy: 1.211 local terms energy: -352.096801 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -103.517 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -928.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.625655 (E_RNA) where: Base-Base interactions energy: -622.337 where: short stacking energy: -272.496 Base-Backbone interact. energy: 1.120 local terms energy: -307.408929 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -944.185444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.185444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.878661 (E_RNA) where: Base-Base interactions energy: -663.954 where: short stacking energy: -283.796 Base-Backbone interact. energy: 0.185 local terms energy: -282.109955 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -936.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.157940 (E_RNA) where: Base-Base interactions energy: -640.359 where: short stacking energy: -267.559 Base-Backbone interact. energy: -0.428 local terms energy: -296.370751 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -764.831356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.831356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.599281 (E_RNA) where: Base-Base interactions energy: -488.157 where: short stacking energy: -213.100 Base-Backbone interact. energy: 0.795 local terms energy: -278.237713 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -694.547800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.547800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.866469 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -187.676 Base-Backbone interact. energy: 2.016 local terms energy: -258.749305 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -684.029859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.029859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.897004 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -199.405 Base-Backbone interact. energy: 1.562 local terms energy: -256.902819 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1137.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.211900 (E_RNA) where: Base-Base interactions energy: -781.064 where: short stacking energy: -315.989 Base-Backbone interact. energy: -5.751 local terms energy: -351.396407 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1107.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.106045 (E_RNA) where: Base-Base interactions energy: -745.781 where: short stacking energy: -331.149 Base-Backbone interact. energy: -0.680 local terms energy: -361.645172 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -79.051 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1093.015860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.015860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.363484 (E_RNA) where: Base-Base interactions energy: -746.796 where: short stacking energy: -323.983 Base-Backbone interact. energy: -0.419 local terms energy: -346.148741 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1077.840207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.840207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.495992 (E_RNA) where: Base-Base interactions energy: -750.424 where: short stacking energy: -319.107 Base-Backbone interact. energy: -1.479 local terms energy: -326.592570 where: bonds (distance) C4'-P energy: -68.657 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1031.582729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.582729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.291758 (E_RNA) where: Base-Base interactions energy: -709.980 where: short stacking energy: -301.243 Base-Backbone interact. energy: -0.957 local terms energy: -321.354647 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -908.710546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.880028 (E_RNA) where: Base-Base interactions energy: -591.356 where: short stacking energy: -238.688 Base-Backbone interact. energy: -1.774 local terms energy: -317.750279 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -928.490632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.490632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.748894 (E_RNA) where: Base-Base interactions energy: -626.931 where: short stacking energy: -271.744 Base-Backbone interact. energy: 0.691 local terms energy: -302.508845 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -758.612602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.558072 (E_RNA) where: Base-Base interactions energy: -503.001 where: short stacking energy: -224.979 Base-Backbone interact. energy: 0.277 local terms energy: -256.834386 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -690.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.450512 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -199.190 Base-Backbone interact. energy: -0.870 local terms energy: -250.309667 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -694.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.615602 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -196.061 Base-Backbone interact. energy: -1.734 local terms energy: -250.316010 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1142.474648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.474648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.799942 (E_RNA) where: Base-Base interactions energy: -778.318 where: short stacking energy: -315.924 Base-Backbone interact. energy: -2.447 local terms energy: -362.035277 where: bonds (distance) C4'-P energy: -67.058 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -99.067 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1154.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.358815 (E_RNA) where: Base-Base interactions energy: -785.322 where: short stacking energy: -342.065 Base-Backbone interact. energy: -1.190 local terms energy: -367.847710 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -68.777 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -104.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1061.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.433092 (E_RNA) where: Base-Base interactions energy: -724.739 where: short stacking energy: -310.930 Base-Backbone interact. energy: 2.572 local terms energy: -339.265833 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1089.225565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.225565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.024617 (E_RNA) where: Base-Base interactions energy: -733.849 where: short stacking energy: -308.623 Base-Backbone interact. energy: -0.474 local terms energy: -355.701124 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1030.251972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.251972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.904832 (E_RNA) where: Base-Base interactions energy: -706.895 where: short stacking energy: -301.158 Base-Backbone interact. energy: -0.741 local terms energy: -323.269002 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -76.787 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -960.324110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.324110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.364465 (E_RNA) where: Base-Base interactions energy: -662.135 where: short stacking energy: -287.118 Base-Backbone interact. energy: -0.831 local terms energy: -300.398343 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -888.068331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.068331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.592428 (E_RNA) where: Base-Base interactions energy: -597.555 where: short stacking energy: -248.600 Base-Backbone interact. energy: 2.157 local terms energy: -294.195051 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -745.943493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.943493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.979963 (E_RNA) where: Base-Base interactions energy: -458.131 where: short stacking energy: -231.703 Base-Backbone interact. energy: -0.227 local terms energy: -288.621761 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -697.302451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.302451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.724590 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -197.596 Base-Backbone interact. energy: 0.195 local terms energy: -254.583755 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -725.352295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.352295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.934902 (E_RNA) where: Base-Base interactions energy: -476.577 where: short stacking energy: -203.556 Base-Backbone interact. energy: -0.730 local terms energy: -250.627274 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1180.318951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.955582 (E_RNA) where: Base-Base interactions energy: -794.362 where: short stacking energy: -345.788 Base-Backbone interact. energy: -0.892 local terms energy: -385.701401 where: bonds (distance) C4'-P energy: -73.640 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -98.941 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1150.604181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.604181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.863506 (E_RNA) where: Base-Base interactions energy: -778.396 where: short stacking energy: -323.263 Base-Backbone interact. energy: -4.035 local terms energy: -368.433273 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1115.298504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.298504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.843329 (E_RNA) where: Base-Base interactions energy: -755.149 where: short stacking energy: -325.648 Base-Backbone interact. energy: -1.877 local terms energy: -358.817608 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -83.181 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1044.263788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.263788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.550141 (E_RNA) where: Base-Base interactions energy: -711.088 where: short stacking energy: -300.852 Base-Backbone interact. energy: -1.691 local terms energy: -331.771065 where: bonds (distance) C4'-P energy: -70.422 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1048.445510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.445510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.157134 (E_RNA) where: Base-Base interactions energy: -701.632 where: short stacking energy: -284.516 Base-Backbone interact. energy: -0.824 local terms energy: -346.701288 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -88.260 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -956.964502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.964502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.613246 (E_RNA) where: Base-Base interactions energy: -637.948 where: short stacking energy: -271.879 Base-Backbone interact. energy: -0.610 local terms energy: -319.055837 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -85.459 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -867.840457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.840457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.040259 (E_RNA) where: Base-Base interactions energy: -583.418 where: short stacking energy: -243.289 Base-Backbone interact. energy: -0.580 local terms energy: -285.042732 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -778.325617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.325617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.274714 (E_RNA) where: Base-Base interactions energy: -504.951 where: short stacking energy: -225.867 Base-Backbone interact. energy: -1.286 local terms energy: -273.037416 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -68.556 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -712.828564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.502156 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -215.911 Base-Backbone interact. energy: -0.633 local terms energy: -241.951675 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -695.865592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.290227 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -183.316 Base-Backbone interact. energy: -0.495 local terms energy: -276.030227 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1184.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.665028 (E_RNA) where: Base-Base interactions energy: -812.335 where: short stacking energy: -350.802 Base-Backbone interact. energy: -0.574 local terms energy: -371.755769 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -106.139 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1133.413980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.413980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.908976 (E_RNA) where: Base-Base interactions energy: -766.351 where: short stacking energy: -326.754 Base-Backbone interact. energy: -2.639 local terms energy: -364.918867 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -93.464 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1131.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.564467 (E_RNA) where: Base-Base interactions energy: -770.612 where: short stacking energy: -335.634 Base-Backbone interact. energy: -0.130 local terms energy: -360.822725 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1051.618278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.618278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.517545 (E_RNA) where: Base-Base interactions energy: -732.167 where: short stacking energy: -327.641 Base-Backbone interact. energy: -1.466 local terms energy: -318.884035 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1062.491320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.491320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.457285 (E_RNA) where: Base-Base interactions energy: -731.307 where: short stacking energy: -283.157 Base-Backbone interact. energy: 0.850 local terms energy: -333.000975 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -979.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.862869 (E_RNA) where: Base-Base interactions energy: -674.233 where: short stacking energy: -293.125 Base-Backbone interact. energy: -0.669 local terms energy: -304.960910 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -89.104 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -800.901924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.444778 (E_RNA) where: Base-Base interactions energy: -520.687 where: short stacking energy: -223.911 Base-Backbone interact. energy: -1.562 local terms energy: -280.196219 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -749.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.054058 (E_RNA) where: Base-Base interactions energy: -455.539 where: short stacking energy: -215.349 Base-Backbone interact. energy: -0.710 local terms energy: -293.804776 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -704.264414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.264414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.003213 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -229.385 Base-Backbone interact. energy: -0.636 local terms energy: -256.153127 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -673.366029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.366029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.890208 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.728 local terms energy: -254.627902 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1215.255321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.255321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.708175 (E_RNA) where: Base-Base interactions energy: -845.205 where: short stacking energy: -354.034 Base-Backbone interact. energy: -0.400 local terms energy: -370.102930 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -106.947 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1137.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.920497 (E_RNA) where: Base-Base interactions energy: -773.822 where: short stacking energy: -333.797 Base-Backbone interact. energy: 4.984 local terms energy: -370.082587 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1145.100386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.100386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.304675 (E_RNA) where: Base-Base interactions energy: -799.267 where: short stacking energy: -327.876 Base-Backbone interact. energy: -0.872 local terms energy: -345.165921 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -98.362 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1068.509133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.509133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.971312 (E_RNA) where: Base-Base interactions energy: -710.855 where: short stacking energy: -304.852 Base-Backbone interact. energy: 1.571 local terms energy: -359.686613 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -70.808 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -98.337 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1068.851336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.851336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.441782 (E_RNA) where: Base-Base interactions energy: -736.071 where: short stacking energy: -299.379 Base-Backbone interact. energy: -0.731 local terms energy: -332.640129 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -87.896 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -985.391157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.391157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.795899 (E_RNA) where: Base-Base interactions energy: -667.598 where: short stacking energy: -282.993 Base-Backbone interact. energy: 0.703 local terms energy: -318.900756 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -833.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.077542 (E_RNA) where: Base-Base interactions energy: -549.924 where: short stacking energy: -244.919 Base-Backbone interact. energy: -0.525 local terms energy: -284.628596 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -719.867026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.867026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.711477 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -215.930 Base-Backbone interact. energy: -1.690 local terms energy: -261.942919 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -677.147771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.147771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.221561 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -200.994 Base-Backbone interact. energy: -1.014 local terms energy: -244.212323 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -674.609041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.609041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.994693 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -192.098 Base-Backbone interact. energy: -1.509 local terms energy: -247.091239 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1204.819412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.819412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.577898 (E_RNA) where: Base-Base interactions energy: -821.086 where: short stacking energy: -351.476 Base-Backbone interact. energy: -0.720 local terms energy: -383.772049 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -104.789 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1171.252907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.252907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.791404 (E_RNA) where: Base-Base interactions energy: -780.728 where: short stacking energy: -330.992 Base-Backbone interact. energy: -0.677 local terms energy: -390.386335 where: bonds (distance) C4'-P energy: -74.254 bonds (distance) P-C4' energy: -72.012 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1117.032896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.032896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.702129 (E_RNA) where: Base-Base interactions energy: -767.126 where: short stacking energy: -315.808 Base-Backbone interact. energy: 2.827 local terms energy: -353.402631 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1085.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.564494 (E_RNA) where: Base-Base interactions energy: -738.326 where: short stacking energy: -328.901 Base-Backbone interact. energy: 0.001 local terms energy: -347.239555 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -98.938 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1044.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.185219 (E_RNA) where: Base-Base interactions energy: -739.050 where: short stacking energy: -325.400 Base-Backbone interact. energy: 1.591 local terms energy: -307.726669 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -950.300318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.300318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.409462 (E_RNA) where: Base-Base interactions energy: -625.172 where: short stacking energy: -279.266 Base-Backbone interact. energy: -0.652 local terms energy: -325.584683 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -864.125704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.125704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.841326 (E_RNA) where: Base-Base interactions energy: -575.448 where: short stacking energy: -255.975 Base-Backbone interact. energy: -1.638 local terms energy: -287.755216 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -78.048 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -713.581501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.457652 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -208.395 Base-Backbone interact. energy: 0.250 local terms energy: -269.604483 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -676.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831475 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -196.684 Base-Backbone interact. energy: 3.507 local terms energy: -248.854548 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -677.029835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.029835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988717 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -186.555 Base-Backbone interact. energy: -1.715 local terms energy: -248.045898 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1199.748691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.748691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.414381 (E_RNA) where: Base-Base interactions energy: -830.305 where: short stacking energy: -341.278 Base-Backbone interact. energy: 0.131 local terms energy: -370.240929 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -105.330 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1166.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.429919 (E_RNA) where: Base-Base interactions energy: -798.410 where: short stacking energy: -335.304 Base-Backbone interact. energy: -1.072 local terms energy: -366.948235 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -103.312 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1097.513917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.031951 (E_RNA) where: Base-Base interactions energy: -741.127 where: short stacking energy: -319.451 Base-Backbone interact. energy: -1.198 local terms energy: -355.707189 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1080.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.863598 (E_RNA) where: Base-Base interactions energy: -751.050 where: short stacking energy: -316.793 Base-Backbone interact. energy: 1.280 local terms energy: -331.093881 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -90.132 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -999.034540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.034540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.403003 (E_RNA) where: Base-Base interactions energy: -675.548 where: short stacking energy: -283.067 Base-Backbone interact. energy: -1.046 local terms energy: -322.808857 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -988.257331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.257331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.316980 (E_RNA) where: Base-Base interactions energy: -660.965 where: short stacking energy: -291.029 Base-Backbone interact. energy: 1.651 local terms energy: -330.002689 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -82.733 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -906.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.690479 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -259.843 Base-Backbone interact. energy: -1.401 local terms energy: -300.176721 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -735.347134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.347134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.496418 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -215.772 Base-Backbone interact. energy: -1.761 local terms energy: -265.333455 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -710.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.640635 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -203.779 Base-Backbone interact. energy: -0.983 local terms energy: -267.964579 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -669.614163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.614163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.923956 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -189.116 Base-Backbone interact. energy: -1.274 local terms energy: -246.496858 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1168.560177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.560177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.128909 (E_RNA) where: Base-Base interactions energy: -793.323 where: short stacking energy: -329.181 Base-Backbone interact. energy: -0.996 local terms energy: -374.810220 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -59.337 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1184.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.991071 (E_RNA) where: Base-Base interactions energy: -795.805 where: short stacking energy: -324.104 Base-Backbone interact. energy: -1.353 local terms energy: -387.832544 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -111.153 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1095.834621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.834621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.005006 (E_RNA) where: Base-Base interactions energy: -751.419 where: short stacking energy: -327.648 Base-Backbone interact. energy: -1.698 local terms energy: -343.887214 where: bonds (distance) C4'-P energy: -67.193 bonds (distance) P-C4' energy: -71.305 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -91.274 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1079.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.891892 (E_RNA) where: Base-Base interactions energy: -744.718 where: short stacking energy: -317.947 Base-Backbone interact. energy: 1.877 local terms energy: -338.051109 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -88.579 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -994.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.377790 (E_RNA) where: Base-Base interactions energy: -656.068 where: short stacking energy: -273.620 Base-Backbone interact. energy: -1.226 local terms energy: -338.084070 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -963.196699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.196699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.175256 (E_RNA) where: Base-Base interactions energy: -663.812 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.336 local terms energy: -300.027713 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -923.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.304847 (E_RNA) where: Base-Base interactions energy: -608.183 where: short stacking energy: -269.062 Base-Backbone interact. energy: 0.173 local terms energy: -316.294219 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -799.263991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.263991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.155767 (E_RNA) where: Base-Base interactions energy: -527.633 where: short stacking energy: -227.842 Base-Backbone interact. energy: -0.362 local terms energy: -272.160891 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -696.940761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.940761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.134828 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -209.069 Base-Backbone interact. energy: -0.865 local terms energy: -252.981607 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -670.745072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.745072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.572569 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -192.833 Base-Backbone interact. energy: 3.006 local terms energy: -232.798774 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1214.188540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.188540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.343981 (E_RNA) where: Base-Base interactions energy: -827.746 where: short stacking energy: -348.679 Base-Backbone interact. energy: -2.444 local terms energy: -384.153594 where: bonds (distance) C4'-P energy: -75.263 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -109.115 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1162.387798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.387798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.947599 (E_RNA) where: Base-Base interactions energy: -789.892 where: short stacking energy: -332.800 Base-Backbone interact. energy: -0.055 local terms energy: -373.001370 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -101.959 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1125.642219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.642219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.367376 (E_RNA) where: Base-Base interactions energy: -774.803 where: short stacking energy: -320.035 Base-Backbone interact. energy: 0.372 local terms energy: -351.936300 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -91.442 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1049.935338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.935338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.903854 (E_RNA) where: Base-Base interactions energy: -705.126 where: short stacking energy: -302.237 Base-Backbone interact. energy: -2.159 local terms energy: -343.619162 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -73.272 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -985.974490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.415528 (E_RNA) where: Base-Base interactions energy: -661.981 where: short stacking energy: -289.259 Base-Backbone interact. energy: -0.099 local terms energy: -324.335095 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -946.066856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.066856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.847265 (E_RNA) where: Base-Base interactions energy: -643.452 where: short stacking energy: -285.132 Base-Backbone interact. energy: 3.650 local terms energy: -307.045255 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -911.497163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.497163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.001425 (E_RNA) where: Base-Base interactions energy: -610.120 where: short stacking energy: -263.437 Base-Backbone interact. energy: -1.207 local terms energy: -300.674137 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -719.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.132802 (E_RNA) where: Base-Base interactions energy: -463.777 where: short stacking energy: -223.712 Base-Backbone interact. energy: 0.326 local terms energy: -256.681972 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -686.276763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.276763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.996355 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -178.712 Base-Backbone interact. energy: -1.648 local terms energy: -259.472574 where: bonds (distance) C4'-P energy: -63.455 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -683.006598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.006598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.327620 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -196.069 Base-Backbone interact. energy: 4.997 local terms energy: -254.096017 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1215.084324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.084324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.415641 (E_RNA) where: Base-Base interactions energy: -850.158 where: short stacking energy: -358.365 Base-Backbone interact. energy: 2.400 local terms energy: -367.658076 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -109.115 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1198.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.734502 (E_RNA) where: Base-Base interactions energy: -821.868 where: short stacking energy: -352.600 Base-Backbone interact. energy: 3.497 local terms energy: -380.363352 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1105.050786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.050786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.248313 (E_RNA) where: Base-Base interactions energy: -754.907 where: short stacking energy: -322.161 Base-Backbone interact. energy: -1.782 local terms energy: -348.558785 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -99.543 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1057.755403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.755403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.073641 (E_RNA) where: Base-Base interactions energy: -709.914 where: short stacking energy: -280.673 Base-Backbone interact. energy: -2.272 local terms energy: -345.887606 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1022.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.475301 (E_RNA) where: Base-Base interactions energy: -680.366 where: short stacking energy: -302.412 Base-Backbone interact. energy: -1.867 local terms energy: -340.241964 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -100.901 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -912.656210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.656210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.978062 (E_RNA) where: Base-Base interactions energy: -614.751 where: short stacking energy: -270.958 Base-Backbone interact. energy: -0.218 local terms energy: -298.008797 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -77.128 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -915.441478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.441478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.182768 (E_RNA) where: Base-Base interactions energy: -612.447 where: short stacking energy: -262.260 Base-Backbone interact. energy: -1.147 local terms energy: -302.588839 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -79.771 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -724.331859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.331859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.138043 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -208.050 Base-Backbone interact. energy: -1.624 local terms energy: -255.537492 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -708.967202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.967202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.936825 (E_RNA) where: Base-Base interactions energy: -469.912 where: short stacking energy: -208.550 Base-Backbone interact. energy: 0.086 local terms energy: -241.109956 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -675.280103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.280103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.099168 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -195.049 Base-Backbone interact. energy: 4.041 local terms energy: -228.989904 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1208.058933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.058933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.726936 (E_RNA) where: Base-Base interactions energy: -825.291 where: short stacking energy: -358.451 Base-Backbone interact. energy: -0.658 local terms energy: -382.778159 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1171.710577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.710577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.308306 (E_RNA) where: Base-Base interactions energy: -785.774 where: short stacking energy: -335.375 Base-Backbone interact. energy: -0.641 local terms energy: -385.892844 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -106.692 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1147.754379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.754379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.225330 (E_RNA) where: Base-Base interactions energy: -775.783 where: short stacking energy: -336.473 Base-Backbone interact. energy: -0.503 local terms energy: -371.940068 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -101.486 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1029.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.520884 (E_RNA) where: Base-Base interactions energy: -684.475 where: short stacking energy: -284.310 Base-Backbone interact. energy: -0.676 local terms energy: -344.369712 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -69.895 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -80.195 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1025.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.423389 (E_RNA) where: Base-Base interactions energy: -703.565 where: short stacking energy: -304.480 Base-Backbone interact. energy: -1.514 local terms energy: -321.344051 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -938.830541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.830541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.087200 (E_RNA) where: Base-Base interactions energy: -619.121 where: short stacking energy: -270.267 Base-Backbone interact. energy: -0.752 local terms energy: -319.214439 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -82.591 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -930.686255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.686255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.460598 (E_RNA) where: Base-Base interactions energy: -626.994 where: short stacking energy: -256.217 Base-Backbone interact. energy: 2.496 local terms energy: -306.962118 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -78.065 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -755.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.924208 (E_RNA) where: Base-Base interactions energy: -482.775 where: short stacking energy: -205.113 Base-Backbone interact. energy: -0.796 local terms energy: -272.352574 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -720.303231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.303231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.965374 (E_RNA) where: Base-Base interactions energy: -470.515 where: short stacking energy: -214.339 Base-Backbone interact. energy: 1.042 local terms energy: -252.492900 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -696.712446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.712446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.755171 (E_RNA) where: Base-Base interactions energy: -455.816 where: short stacking energy: -198.226 Base-Backbone interact. energy: -2.287 local terms energy: -239.653054 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1213.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.280488 (E_RNA) where: Base-Base interactions energy: -833.029 where: short stacking energy: -337.159 Base-Backbone interact. energy: -2.503 local terms energy: -378.748753 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -77.646 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -108.554 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1164.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.776341 (E_RNA) where: Base-Base interactions energy: -805.308 where: short stacking energy: -341.719 Base-Backbone interact. energy: -0.850 local terms energy: -359.618495 where: bonds (distance) C4'-P energy: -71.093 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -94.157 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1108.129125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.129125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.701962 (E_RNA) where: Base-Base interactions energy: -753.252 where: short stacking energy: -325.493 Base-Backbone interact. energy: -0.602 local terms energy: -354.847428 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -98.348 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1046.067903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.067903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.482591 (E_RNA) where: Base-Base interactions energy: -706.463 where: short stacking energy: -298.048 Base-Backbone interact. energy: -0.737 local terms energy: -339.282664 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -85.191 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -996.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.557059 (E_RNA) where: Base-Base interactions energy: -657.575 where: short stacking energy: -280.935 Base-Backbone interact. energy: -1.714 local terms energy: -338.268128 where: bonds (distance) C4'-P energy: -64.214 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -86.569 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -937.504936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.504936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.458031 (E_RNA) where: Base-Base interactions energy: -637.308 where: short stacking energy: -276.781 Base-Backbone interact. energy: -0.772 local terms energy: -300.378520 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -916.190784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.877682 (E_RNA) where: Base-Base interactions energy: -598.202 where: short stacking energy: -259.825 Base-Backbone interact. energy: -0.967 local terms energy: -317.707724 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -763.496943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.496943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.815655 (E_RNA) where: Base-Base interactions energy: -507.435 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.321 local terms energy: -256.058782 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -709.193489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.193489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.778574 (E_RNA) where: Base-Base interactions energy: -457.703 where: short stacking energy: -200.629 Base-Backbone interact. energy: 1.415 local terms energy: -253.490940 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -646.484097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.884197 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -186.358 Base-Backbone interact. energy: 3.140 local terms energy: -233.519882 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1229.169054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.169054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.388856 (E_RNA) where: Base-Base interactions energy: -855.196 where: short stacking energy: -353.888 Base-Backbone interact. energy: -2.596 local terms energy: -371.596398 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -104.662 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1153.881282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.881282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.656597 (E_RNA) where: Base-Base interactions energy: -804.611 where: short stacking energy: -338.123 Base-Backbone interact. energy: 0.641 local terms energy: -350.687102 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1133.084504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.084504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.564872 (E_RNA) where: Base-Base interactions energy: -761.169 where: short stacking energy: -346.064 Base-Backbone interact. energy: -0.250 local terms energy: -372.145543 where: bonds (distance) C4'-P energy: -69.254 bonds (distance) P-C4' energy: -77.179 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1047.016763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.016763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.621622 (E_RNA) where: Base-Base interactions energy: -708.282 where: short stacking energy: -311.905 Base-Backbone interact. energy: -2.428 local terms energy: -336.911892 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -78.919 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1011.604357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.604357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.068328 (E_RNA) where: Base-Base interactions energy: -683.658 where: short stacking energy: -284.998 Base-Backbone interact. energy: -2.672 local terms energy: -325.737665 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -955.531484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.531484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.058102 (E_RNA) where: Base-Base interactions energy: -636.856 where: short stacking energy: -256.087 Base-Backbone interact. energy: -0.543 local terms energy: -319.659218 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -918.866768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.866768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.985676 (E_RNA) where: Base-Base interactions energy: -612.533 where: short stacking energy: -272.025 Base-Backbone interact. energy: -1.081 local terms energy: -306.371940 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -758.345777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.780658 (E_RNA) where: Base-Base interactions energy: -488.889 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.053 local terms energy: -269.838687 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -676.749077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.732957 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -200.311 Base-Backbone interact. energy: -0.826 local terms energy: -245.341714 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -681.082282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.082282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.068683 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -180.155 Base-Backbone interact. energy: 0.220 local terms energy: -250.658986 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1229.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.595330 (E_RNA) where: Base-Base interactions energy: -845.184 where: short stacking energy: -343.644 Base-Backbone interact. energy: -1.141 local terms energy: -383.270014 where: bonds (distance) C4'-P energy: -76.350 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -86.384 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -104.973 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1186.343463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.343463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.689216 (E_RNA) where: Base-Base interactions energy: -811.967 where: short stacking energy: -341.284 Base-Backbone interact. energy: -1.390 local terms energy: -373.332087 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -67.246 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1146.588513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.588513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.950860 (E_RNA) where: Base-Base interactions energy: -773.425 where: short stacking energy: -328.003 Base-Backbone interact. energy: -0.172 local terms energy: -373.353309 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -100.714 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1072.134671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.134671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.343277 (E_RNA) where: Base-Base interactions energy: -720.362 where: short stacking energy: -318.297 Base-Backbone interact. energy: -1.224 local terms energy: -350.756864 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -67.863 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1008.050622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.050622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.355749 (E_RNA) where: Base-Base interactions energy: -681.891 where: short stacking energy: -293.097 Base-Backbone interact. energy: -1.001 local terms energy: -325.464092 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -975.293171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.293171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.277071 (E_RNA) where: Base-Base interactions energy: -660.459 where: short stacking energy: -290.715 Base-Backbone interact. energy: -0.894 local terms energy: -314.924518 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -930.921379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.921379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.166963 (E_RNA) where: Base-Base interactions energy: -650.108 where: short stacking energy: -261.445 Base-Backbone interact. energy: -1.726 local terms energy: -279.333401 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -743.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.863079 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -203.356 Base-Backbone interact. energy: 6.752 local terms energy: -265.058536 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -720.542751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.542751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.010019 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -203.519 Base-Backbone interact. energy: 0.038 local terms energy: -262.490700 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -674.085230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.085230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.599566 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -193.684 Base-Backbone interact. energy: -0.740 local terms energy: -255.308231 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1219.811027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.811027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.006143 (E_RNA) where: Base-Base interactions energy: -850.009 where: short stacking energy: -350.390 Base-Backbone interact. energy: 1.279 local terms energy: -371.276667 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -80.368 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1149.285222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.285222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.800432 (E_RNA) where: Base-Base interactions energy: -778.180 where: short stacking energy: -338.947 Base-Backbone interact. energy: -1.042 local terms energy: -370.579347 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -102.335 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1124.252104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.252104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.634438 (E_RNA) where: Base-Base interactions energy: -764.118 where: short stacking energy: -331.649 Base-Backbone interact. energy: -1.440 local terms energy: -359.076921 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -80.600 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1097.130424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.130424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.575943 (E_RNA) where: Base-Base interactions energy: -740.845 where: short stacking energy: -310.255 Base-Backbone interact. energy: -1.655 local terms energy: -356.075752 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -71.588 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -93.431 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1034.713047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.713047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.161336 (E_RNA) where: Base-Base interactions energy: -705.680 where: short stacking energy: -315.241 Base-Backbone interact. energy: 1.189 local terms energy: -330.670673 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -943.219927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.219927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.170993 (E_RNA) where: Base-Base interactions energy: -635.784 where: short stacking energy: -281.692 Base-Backbone interact. energy: -0.498 local terms energy: -307.889480 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -84.184 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -902.845876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.845876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.505866 (E_RNA) where: Base-Base interactions energy: -607.917 where: short stacking energy: -240.611 Base-Backbone interact. energy: -2.917 local terms energy: -292.671423 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -749.319874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.319874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.483129 (E_RNA) where: Base-Base interactions energy: -488.580 where: short stacking energy: -222.625 Base-Backbone interact. energy: 1.457 local terms energy: -263.360026 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -699.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.352063 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -198.612 Base-Backbone interact. energy: -1.033 local terms energy: -254.560304 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -677.505776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.505776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.215773 (E_RNA) where: Base-Base interactions energy: -460.174 where: short stacking energy: -182.132 Base-Backbone interact. energy: 1.257 local terms energy: -220.299212 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1224.115280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.115280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.767960 (E_RNA) where: Base-Base interactions energy: -840.491 where: short stacking energy: -359.995 Base-Backbone interact. energy: -2.975 local terms energy: -381.302346 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -108.401 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1159.281768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.551303 (E_RNA) where: Base-Base interactions energy: -796.180 where: short stacking energy: -359.524 Base-Backbone interact. energy: 5.198 local terms energy: -368.568986 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -106.926 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1124.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.424886 (E_RNA) where: Base-Base interactions energy: -758.372 where: short stacking energy: -327.481 Base-Backbone interact. energy: -0.380 local terms energy: -366.672556 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1092.638655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.638655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.668407 (E_RNA) where: Base-Base interactions energy: -761.145 where: short stacking energy: -304.674 Base-Backbone interact. energy: -0.766 local terms energy: -331.757276 where: bonds (distance) C4'-P energy: -70.012 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -96.844 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1021.095399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.095399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.859015 (E_RNA) where: Base-Base interactions energy: -688.898 where: short stacking energy: -305.301 Base-Backbone interact. energy: 0.743 local terms energy: -333.704793 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -98.201 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -934.036018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.036018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.591708 (E_RNA) where: Base-Base interactions energy: -606.144 where: short stacking energy: -269.654 Base-Backbone interact. energy: -0.404 local terms energy: -328.042821 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -831.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.811934 (E_RNA) where: Base-Base interactions energy: -559.485 where: short stacking energy: -227.689 Base-Backbone interact. energy: -2.692 local terms energy: -270.634388 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -808.747511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.747511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.490084 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -230.688 Base-Backbone interact. energy: -0.991 local terms energy: -288.634865 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -682.818872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.818872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.812428 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -183.150 Base-Backbone interact. energy: -0.656 local terms energy: -256.948271 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -686.747143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.339434 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -184.534 Base-Backbone interact. energy: 3.373 local terms energy: -266.889201 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1194.469975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.801651 (E_RNA) where: Base-Base interactions energy: -815.393 where: short stacking energy: -339.334 Base-Backbone interact. energy: -1.661 local terms energy: -377.747491 where: bonds (distance) C4'-P energy: -64.403 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -103.392 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1143.604721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.604721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.163064 (E_RNA) where: Base-Base interactions energy: -771.229 where: short stacking energy: -332.996 Base-Backbone interact. energy: -0.920 local terms energy: -372.013775 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -111.562 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1150.846667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.846667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.663843 (E_RNA) where: Base-Base interactions energy: -782.120 where: short stacking energy: -328.193 Base-Backbone interact. energy: -0.637 local terms energy: -368.906490 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -110.737 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1083.061669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.061669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.221239 (E_RNA) where: Base-Base interactions energy: -747.621 where: short stacking energy: -309.697 Base-Backbone interact. energy: 0.114 local terms energy: -335.714037 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1018.245320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.245320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.151953 (E_RNA) where: Base-Base interactions energy: -704.054 where: short stacking energy: -316.168 Base-Backbone interact. energy: -0.189 local terms energy: -314.908545 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -912.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.646542 (E_RNA) where: Base-Base interactions energy: -607.530 where: short stacking energy: -254.610 Base-Backbone interact. energy: 0.902 local terms energy: -307.019297 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -838.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.611050 (E_RNA) where: Base-Base interactions energy: -553.661 where: short stacking energy: -228.575 Base-Backbone interact. energy: -1.458 local terms energy: -284.492229 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -765.751941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.751941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.595220 (E_RNA) where: Base-Base interactions energy: -496.747 where: short stacking energy: -208.275 Base-Backbone interact. energy: -0.337 local terms energy: -269.511282 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -692.159388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.159388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.104183 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -178.103 Base-Backbone interact. energy: 0.102 local terms energy: -268.118635 where: bonds (distance) C4'-P energy: -71.560 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -670.409792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.409792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.915943 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -180.880 Base-Backbone interact. energy: -0.234 local terms energy: -244.360774 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1201.491904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.491904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.966318 (E_RNA) where: Base-Base interactions energy: -831.432 where: short stacking energy: -357.494 Base-Backbone interact. energy: -0.720 local terms energy: -369.814012 where: bonds (distance) C4'-P energy: -78.987 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -99.559 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1164.615995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.615995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.336903 (E_RNA) where: Base-Base interactions energy: -790.651 where: short stacking energy: -357.133 Base-Backbone interact. energy: -1.438 local terms energy: -373.248256 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -77.555 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1153.687475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.687475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.199249 (E_RNA) where: Base-Base interactions energy: -801.845 where: short stacking energy: -336.392 Base-Backbone interact. energy: 0.522 local terms energy: -353.875672 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -96.870 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1076.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.956739 (E_RNA) where: Base-Base interactions energy: -735.313 where: short stacking energy: -305.588 Base-Backbone interact. energy: -1.825 local terms energy: -339.818700 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -67.395 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1017.919898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.919898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.551123 (E_RNA) where: Base-Base interactions energy: -680.291 where: short stacking energy: -318.029 Base-Backbone interact. energy: 1.551 local terms energy: -339.811274 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -951.556550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.556550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.588488 (E_RNA) where: Base-Base interactions energy: -624.780 where: short stacking energy: -276.549 Base-Backbone interact. energy: 0.242 local terms energy: -328.050242 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -874.289873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.289873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.420503 (E_RNA) where: Base-Base interactions energy: -580.836 where: short stacking energy: -264.757 Base-Backbone interact. energy: -1.160 local terms energy: -293.424070 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -732.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.936641 (E_RNA) where: Base-Base interactions energy: -471.131 where: short stacking energy: -210.673 Base-Backbone interact. energy: 0.458 local terms energy: -262.263774 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -700.911986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.911986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.237998 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -193.483 Base-Backbone interact. energy: 1.730 local terms energy: -254.883465 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -670.355411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.355411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.897607 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -177.888 Base-Backbone interact. energy: -1.033 local terms energy: -233.314177 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1215.025954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.025954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.359793 (E_RNA) where: Base-Base interactions energy: -836.206 where: short stacking energy: -362.719 Base-Backbone interact. energy: -1.256 local terms energy: -377.897503 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -104.637 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1138.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.820969 (E_RNA) where: Base-Base interactions energy: -773.253 where: short stacking energy: -332.667 Base-Backbone interact. energy: -0.470 local terms energy: -365.097578 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -107.178 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1166.375589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.375589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.677498 (E_RNA) where: Base-Base interactions energy: -781.190 where: short stacking energy: -335.782 Base-Backbone interact. energy: -1.264 local terms energy: -384.224304 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -107.605 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1064.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.271093 (E_RNA) where: Base-Base interactions energy: -708.050 where: short stacking energy: -316.263 Base-Backbone interact. energy: -0.565 local terms energy: -356.655892 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1016.003770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.003770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.690112 (E_RNA) where: Base-Base interactions energy: -678.370 where: short stacking energy: -301.724 Base-Backbone interact. energy: -0.465 local terms energy: -337.855666 where: bonds (distance) C4'-P energy: -64.420 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -958.519079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.519079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.781420 (E_RNA) where: Base-Base interactions energy: -650.768 where: short stacking energy: -293.335 Base-Backbone interact. energy: -1.163 local terms energy: -307.850247 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -92.293 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -861.799231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.799231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.898154 (E_RNA) where: Base-Base interactions energy: -552.367 where: short stacking energy: -237.053 Base-Backbone interact. energy: -0.734 local terms energy: -309.797882 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -70.331 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -706.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.524434 (E_RNA) where: Base-Base interactions energy: -461.768 where: short stacking energy: -216.500 Base-Backbone interact. energy: -0.778 local terms energy: -244.977749 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -744.260249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.914243 (E_RNA) where: Base-Base interactions energy: -468.906 where: short stacking energy: -213.281 Base-Backbone interact. energy: 0.876 local terms energy: -277.884530 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -691.152912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.340901 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -202.576 Base-Backbone interact. energy: -0.601 local terms energy: -250.809216 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1228.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.671694 (E_RNA) where: Base-Base interactions energy: -842.074 where: short stacking energy: -339.208 Base-Backbone interact. energy: -1.106 local terms energy: -385.490850 where: bonds (distance) C4'-P energy: -75.199 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -76.669 flat angles P-C4'-P energy: -59.019 tors. eta vs tors. theta energy: -106.499 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1209.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.725679 (E_RNA) where: Base-Base interactions energy: -835.192 where: short stacking energy: -351.942 Base-Backbone interact. energy: 0.257 local terms energy: -374.791110 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -109.691 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1121.984496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.984496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.341924 (E_RNA) where: Base-Base interactions energy: -766.936 where: short stacking energy: -336.967 Base-Backbone interact. energy: -1.561 local terms energy: -353.844253 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -51.476 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1051.739583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.507768 (E_RNA) where: Base-Base interactions energy: -711.149 where: short stacking energy: -320.044 Base-Backbone interact. energy: -0.462 local terms energy: -340.896185 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1036.890614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.890614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.699953 (E_RNA) where: Base-Base interactions energy: -693.097 where: short stacking energy: -285.142 Base-Backbone interact. energy: -1.261 local terms energy: -343.341521 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -90.539 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -967.681406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.681406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.544877 (E_RNA) where: Base-Base interactions energy: -666.793 where: short stacking energy: -302.210 Base-Backbone interact. energy: -0.866 local terms energy: -300.886267 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -92.535 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -839.038590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.038590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.634328 (E_RNA) where: Base-Base interactions energy: -558.758 where: short stacking energy: -241.181 Base-Backbone interact. energy: 1.125 local terms energy: -282.000994 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -722.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.576034 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -200.905 Base-Backbone interact. energy: 0.030 local terms energy: -275.100801 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -681.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.797445 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -192.664 Base-Backbone interact. energy: 1.277 local terms energy: -254.497304 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -673.426079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.426079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.826807 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.941 local terms energy: -254.181830 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1224.003042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.003042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.275800 (E_RNA) where: Base-Base interactions energy: -835.902 where: short stacking energy: -349.788 Base-Backbone interact. energy: -0.911 local terms energy: -387.463441 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -106.890 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1207.645395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.645395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.027218 (E_RNA) where: Base-Base interactions energy: -820.930 where: short stacking energy: -336.152 Base-Backbone interact. energy: -1.314 local terms energy: -385.783330 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -106.386 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1106.646296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.646296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.273010 (E_RNA) where: Base-Base interactions energy: -747.178 where: short stacking energy: -327.556 Base-Backbone interact. energy: -1.110 local terms energy: -358.985364 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -101.867 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1023.712728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.712728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.433719 (E_RNA) where: Base-Base interactions energy: -667.829 where: short stacking energy: -291.468 Base-Backbone interact. energy: -1.344 local terms energy: -355.260016 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -79.229 flat angles C4'-P-C4' energy: -77.992 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -989.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.025095 (E_RNA) where: Base-Base interactions energy: -668.779 where: short stacking energy: -292.706 Base-Backbone interact. energy: -0.652 local terms energy: -320.594247 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -91.248 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -944.774122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.774122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.009887 (E_RNA) where: Base-Base interactions energy: -644.451 where: short stacking energy: -305.767 Base-Backbone interact. energy: 0.514 local terms energy: -303.072934 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -849.121956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.328942 (E_RNA) where: Base-Base interactions energy: -561.286 where: short stacking energy: -230.632 Base-Backbone interact. energy: -0.420 local terms energy: -288.622635 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -717.212289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.731028 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -213.705 Base-Backbone interact. energy: -0.401 local terms energy: -258.712398 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -688.013132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.013132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.189285 (E_RNA) where: Base-Base interactions energy: -455.434 where: short stacking energy: -212.518 Base-Backbone interact. energy: 3.565 local terms energy: -239.320084 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -678.815507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.815507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.514658 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -196.350 Base-Backbone interact. energy: 0.907 local terms energy: -238.895650 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1212.276053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.276053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.758772 (E_RNA) where: Base-Base interactions energy: -832.733 where: short stacking energy: -330.765 Base-Backbone interact. energy: -0.883 local terms energy: -379.142790 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -98.129 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1195.840507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.840507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.107329 (E_RNA) where: Base-Base interactions energy: -825.178 where: short stacking energy: -326.082 Base-Backbone interact. energy: -0.098 local terms energy: -370.831433 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -105.802 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1122.583542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.583542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.976580 (E_RNA) where: Base-Base interactions energy: -759.750 where: short stacking energy: -325.797 Base-Backbone interact. energy: -0.302 local terms energy: -362.924283 where: bonds (distance) C4'-P energy: -63.360 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -81.126 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1049.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.283764 (E_RNA) where: Base-Base interactions energy: -706.607 where: short stacking energy: -312.024 Base-Backbone interact. energy: -0.485 local terms energy: -343.191549 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -97.732 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -992.125222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.125222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.748269 (E_RNA) where: Base-Base interactions energy: -646.988 where: short stacking energy: -292.120 Base-Backbone interact. energy: 0.077 local terms energy: -345.836808 where: bonds (distance) C4'-P energy: -75.597 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -85.795 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -970.521177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.521177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.616983 (E_RNA) where: Base-Base interactions energy: -666.517 where: short stacking energy: -277.019 Base-Backbone interact. energy: 1.089 local terms energy: -305.188745 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -818.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.529099 (E_RNA) where: Base-Base interactions energy: -544.894 where: short stacking energy: -240.891 Base-Backbone interact. energy: 0.367 local terms energy: -275.001714 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -794.409174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.409174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.771738 (E_RNA) where: Base-Base interactions energy: -505.134 where: short stacking energy: -217.078 Base-Backbone interact. energy: -0.420 local terms energy: -290.217574 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -685.480467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.480467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.251321 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -203.439 Base-Backbone interact. energy: -0.454 local terms energy: -262.303973 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -677.118250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.118250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.887572 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.733 local terms energy: -237.280083 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1215.534476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.534476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.766212 (E_RNA) where: Base-Base interactions energy: -845.157 where: short stacking energy: -355.072 Base-Backbone interact. energy: 3.723 local terms energy: -374.332188 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -113.229 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1196.651728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.651728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.038308 (E_RNA) where: Base-Base interactions energy: -809.549 where: short stacking energy: -339.542 Base-Backbone interact. energy: -1.038 local terms energy: -386.451821 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1107.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.778377 (E_RNA) where: Base-Base interactions energy: -754.912 where: short stacking energy: -320.426 Base-Backbone interact. energy: -0.055 local terms energy: -352.811136 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -77.368 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -96.090 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1063.982239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.982239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.758078 (E_RNA) where: Base-Base interactions energy: -713.039 where: short stacking energy: -317.896 Base-Backbone interact. energy: 0.137 local terms energy: -351.856191 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -79.659 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -90.692 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -999.849628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.849628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.874687 (E_RNA) where: Base-Base interactions energy: -676.840 where: short stacking energy: -300.590 Base-Backbone interact. energy: -2.205 local terms energy: -321.830448 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -940.295108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.295108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.804750 (E_RNA) where: Base-Base interactions energy: -638.590 where: short stacking energy: -270.136 Base-Backbone interact. energy: 0.389 local terms energy: -302.603684 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -803.093337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.093337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.850437 (E_RNA) where: Base-Base interactions energy: -539.506 where: short stacking energy: -235.421 Base-Backbone interact. energy: -1.207 local terms energy: -264.137336 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -743.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.783297 (E_RNA) where: Base-Base interactions energy: -454.472 where: short stacking energy: -191.189 Base-Backbone interact. energy: -1.618 local terms energy: -292.693576 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -694.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631519 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -191.952 Base-Backbone interact. energy: -0.173 local terms energy: -250.489330 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -677.372860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.372860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.715719 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -192.641 Base-Backbone interact. energy: -0.610 local terms energy: -265.609851 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1233.267571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.267571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.686944 (E_RNA) where: Base-Base interactions energy: -852.737 where: short stacking energy: -366.519 Base-Backbone interact. energy: -0.626 local terms energy: -380.323764 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -119.254 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1193.005740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.005740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.732433 (E_RNA) where: Base-Base interactions energy: -819.428 where: short stacking energy: -353.428 Base-Backbone interact. energy: -0.773 local terms energy: -373.531025 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -113.276 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1099.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.367879 (E_RNA) where: Base-Base interactions energy: -741.205 where: short stacking energy: -322.462 Base-Backbone interact. energy: 1.255 local terms energy: -360.417901 where: bonds (distance) C4'-P energy: -76.911 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1069.059872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.059872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.418625 (E_RNA) where: Base-Base interactions energy: -728.261 where: short stacking energy: -311.407 Base-Backbone interact. energy: -0.950 local terms energy: -340.207073 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -97.190 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1027.789168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.789168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.954397 (E_RNA) where: Base-Base interactions energy: -680.316 where: short stacking energy: -317.729 Base-Backbone interact. energy: 2.558 local terms energy: -350.196882 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -75.970 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -102.823 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -957.926218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.926218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.456395 (E_RNA) where: Base-Base interactions energy: -651.983 where: short stacking energy: -286.285 Base-Backbone interact. energy: -1.355 local terms energy: -305.118906 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -83.719 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -777.612919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.612919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.046937 (E_RNA) where: Base-Base interactions energy: -498.180 where: short stacking energy: -212.607 Base-Backbone interact. energy: 1.847 local terms energy: -281.713536 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -727.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.627246 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.753 local terms energy: -259.294700 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -689.474457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.474457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.386829 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -201.370 Base-Backbone interact. energy: 0.825 local terms energy: -237.022798 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -706.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.493435 (E_RNA) where: Base-Base interactions energy: -455.233 where: short stacking energy: -206.061 Base-Backbone interact. energy: 0.494 local terms energy: -253.754364 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1237.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.646726 (E_RNA) where: Base-Base interactions energy: -848.737 where: short stacking energy: -371.368 Base-Backbone interact. energy: 0.786 local terms energy: -389.695718 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -119.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1176.537686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.537686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.983577 (E_RNA) where: Base-Base interactions energy: -810.158 where: short stacking energy: -343.305 Base-Backbone interact. energy: 1.620 local terms energy: -368.445426 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -108.326 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1107.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.533887 (E_RNA) where: Base-Base interactions energy: -744.462 where: short stacking energy: -333.536 Base-Backbone interact. energy: -0.903 local terms energy: -362.169504 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -64.733 flat angles C4'-P-C4' energy: -87.680 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1052.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.848430 (E_RNA) where: Base-Base interactions energy: -708.212 where: short stacking energy: -311.479 Base-Backbone interact. energy: -1.153 local terms energy: -343.483285 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1017.111286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.111286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.565521 (E_RNA) where: Base-Base interactions energy: -703.722 where: short stacking energy: -298.474 Base-Backbone interact. energy: -1.383 local terms energy: -312.461060 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -944.063256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.063256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.704239 (E_RNA) where: Base-Base interactions energy: -642.385 where: short stacking energy: -281.283 Base-Backbone interact. energy: -0.734 local terms energy: -304.584868 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -807.147469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.147469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.010075 (E_RNA) where: Base-Base interactions energy: -516.754 where: short stacking energy: -221.327 Base-Backbone interact. energy: -1.345 local terms energy: -289.911963 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -732.750102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.750102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.387545 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -207.867 Base-Backbone interact. energy: -1.367 local terms energy: -264.179845 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -706.864760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.864760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.140561 (E_RNA) where: Base-Base interactions energy: -457.580 where: short stacking energy: -210.898 Base-Backbone interact. energy: 4.592 local terms energy: -254.152283 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -666.936770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.936770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.076424 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -213.406 Base-Backbone interact. energy: -0.665 local terms energy: -243.461561 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1234.438077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.438077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.140124 (E_RNA) where: Base-Base interactions energy: -846.280 where: short stacking energy: -369.701 Base-Backbone interact. energy: -1.429 local terms energy: -387.430524 where: bonds (distance) C4'-P energy: -69.470 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -81.283 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1177.570301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.570301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.002019 (E_RNA) where: Base-Base interactions energy: -814.475 where: short stacking energy: -345.966 Base-Backbone interact. energy: -0.576 local terms energy: -362.950691 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -101.816 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1085.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.214629 (E_RNA) where: Base-Base interactions energy: -731.876 where: short stacking energy: -317.170 Base-Backbone interact. energy: -1.117 local terms energy: -353.221705 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -93.277 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1080.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.159126 (E_RNA) where: Base-Base interactions energy: -721.605 where: short stacking energy: -325.731 Base-Backbone interact. energy: -1.182 local terms energy: -358.372339 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -78.642 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1032.502220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.502220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.846734 (E_RNA) where: Base-Base interactions energy: -684.192 where: short stacking energy: -321.082 Base-Backbone interact. energy: 0.655 local terms energy: -350.309797 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -997.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.279999 (E_RNA) where: Base-Base interactions energy: -686.969 where: short stacking energy: -277.692 Base-Backbone interact. energy: -0.515 local terms energy: -310.796518 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -818.171675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.171675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.580075 (E_RNA) where: Base-Base interactions energy: -535.518 where: short stacking energy: -245.485 Base-Backbone interact. energy: -0.579 local terms energy: -282.482891 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -721.211312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.211312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.572210 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -195.442 Base-Backbone interact. energy: -0.801 local terms energy: -266.181004 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -713.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.425233 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -187.473 Base-Backbone interact. energy: -1.673 local terms energy: -291.217360 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -70.500 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -669.825661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.011586 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -182.694 Base-Backbone interact. energy: 2.926 local terms energy: -254.593700 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1241.172298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.172298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.816386 (E_RNA) where: Base-Base interactions energy: -843.211 where: short stacking energy: -361.685 Base-Backbone interact. energy: 2.837 local terms energy: -401.442485 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -76.662 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -119.304 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1166.470203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.470203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.224076 (E_RNA) where: Base-Base interactions energy: -809.388 where: short stacking energy: -348.727 Base-Backbone interact. energy: -1.342 local terms energy: -356.494559 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -103.259 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1092.166793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.166793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.635492 (E_RNA) where: Base-Base interactions energy: -737.190 where: short stacking energy: -299.225 Base-Backbone interact. energy: -1.224 local terms energy: -354.221060 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1079.438436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.438436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.841823 (E_RNA) where: Base-Base interactions energy: -724.154 where: short stacking energy: -312.924 Base-Backbone interact. energy: -1.237 local terms energy: -355.451338 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -101.627 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1021.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.389222 (E_RNA) where: Base-Base interactions energy: -683.121 where: short stacking energy: -315.751 Base-Backbone interact. energy: 1.326 local terms energy: -340.594557 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -51.851 tors. eta vs tors. theta energy: -92.519 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -974.496087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.496087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.982711 (E_RNA) where: Base-Base interactions energy: -664.346 where: short stacking energy: -308.945 Base-Backbone interact. energy: -2.702 local terms energy: -307.934539 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -90.307 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -786.261398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.806646 (E_RNA) where: Base-Base interactions energy: -503.921 where: short stacking energy: -219.897 Base-Backbone interact. energy: -1.283 local terms energy: -281.602601 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -57.427 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -735.566738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.566738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.763603 (E_RNA) where: Base-Base interactions energy: -454.617 where: short stacking energy: -217.671 Base-Backbone interact. energy: 1.464 local terms energy: -283.610714 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -687.417232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.300783 (E_RNA) where: Base-Base interactions energy: -451.214 where: short stacking energy: -178.843 Base-Backbone interact. energy: -1.602 local terms energy: -235.485122 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -704.956463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.422438 (E_RNA) where: Base-Base interactions energy: -455.889 where: short stacking energy: -200.833 Base-Backbone interact. energy: 0.907 local terms energy: -251.440238 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1216.723278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.723278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.173781 (E_RNA) where: Base-Base interactions energy: -823.566 where: short stacking energy: -366.663 Base-Backbone interact. energy: -1.793 local terms energy: -391.814120 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -59.579 tors. eta vs tors. theta energy: -111.657 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1111.908551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.908551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.590616 (E_RNA) where: Base-Base interactions energy: -751.994 where: short stacking energy: -327.353 Base-Backbone interact. energy: 0.113 local terms energy: -360.709972 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -76.297 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -97.395 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1123.966639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.966639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.618171 (E_RNA) where: Base-Base interactions energy: -770.723 where: short stacking energy: -329.823 Base-Backbone interact. energy: -0.013 local terms energy: -354.882475 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1074.937976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.937976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.910023 (E_RNA) where: Base-Base interactions energy: -722.129 where: short stacking energy: -314.428 Base-Backbone interact. energy: 1.270 local terms energy: -355.050498 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -92.457 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1024.431684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.431684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.168420 (E_RNA) where: Base-Base interactions energy: -689.144 where: short stacking energy: -308.365 Base-Backbone interact. energy: -0.805 local terms energy: -335.220158 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -90.509 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -967.978394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.978394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.408015 (E_RNA) where: Base-Base interactions energy: -639.000 where: short stacking energy: -292.059 Base-Backbone interact. energy: -2.012 local terms energy: -327.396667 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -83.690 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -802.758627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.758627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.311940 (E_RNA) where: Base-Base interactions energy: -518.578 where: short stacking energy: -239.289 Base-Backbone interact. energy: -0.034 local terms energy: -284.700277 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -752.812160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.272127 (E_RNA) where: Base-Base interactions energy: -482.942 where: short stacking energy: -224.825 Base-Backbone interact. energy: 3.414 local terms energy: -273.743870 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -740.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.240571 (E_RNA) where: Base-Base interactions energy: -465.210 where: short stacking energy: -204.056 Base-Backbone interact. energy: 0.830 local terms energy: -276.859887 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -691.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.034835 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.041 local terms energy: -239.305230 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1236.877144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.877144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.604257 (E_RNA) where: Base-Base interactions energy: -848.218 where: short stacking energy: -377.067 Base-Backbone interact. energy: -0.959 local terms energy: -388.427183 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -56.833 tors. eta vs tors. theta energy: -115.123 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1119.293775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.293775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.631703 (E_RNA) where: Base-Base interactions energy: -756.697 where: short stacking energy: -311.674 Base-Backbone interact. energy: -0.574 local terms energy: -362.361069 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1156.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.531555 (E_RNA) where: Base-Base interactions energy: -785.113 where: short stacking energy: -339.542 Base-Backbone interact. energy: -0.887 local terms energy: -370.530744 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -76.387 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -108.581 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1089.671759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.671759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.091148 (E_RNA) where: Base-Base interactions energy: -755.228 where: short stacking energy: -296.525 Base-Backbone interact. energy: -0.974 local terms energy: -333.888374 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -97.940 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -999.902112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.902112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.575512 (E_RNA) where: Base-Base interactions energy: -683.759 where: short stacking energy: -291.215 Base-Backbone interact. energy: -1.188 local terms energy: -315.628520 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -973.019735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.019735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.562128 (E_RNA) where: Base-Base interactions energy: -650.388 where: short stacking energy: -295.598 Base-Backbone interact. energy: -0.523 local terms energy: -322.651157 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -804.919447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.919447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.748666 (E_RNA) where: Base-Base interactions energy: -500.184 where: short stacking energy: -224.664 Base-Backbone interact. energy: -0.466 local terms energy: -305.098968 where: bonds (distance) C4'-P energy: -72.480 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -784.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.042984 (E_RNA) where: Base-Base interactions energy: -498.381 where: short stacking energy: -242.384 Base-Backbone interact. energy: -0.161 local terms energy: -286.501695 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -733.584510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.584510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.949226 (E_RNA) where: Base-Base interactions energy: -486.911 where: short stacking energy: -204.060 Base-Backbone interact. energy: -2.225 local terms energy: -244.812902 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -697.916469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240617 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -184.814 Base-Backbone interact. energy: 1.075 local terms energy: -267.459385 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1225.572896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.572896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.317408 (E_RNA) where: Base-Base interactions energy: -848.573 where: short stacking energy: -373.166 Base-Backbone interact. energy: -1.067 local terms energy: -376.677992 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -110.072 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1152.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.906426 (E_RNA) where: Base-Base interactions energy: -771.251 where: short stacking energy: -347.641 Base-Backbone interact. energy: -0.678 local terms energy: -380.977759 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -111.553 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1142.147699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.147699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.646826 (E_RNA) where: Base-Base interactions energy: -761.110 where: short stacking energy: -338.796 Base-Backbone interact. energy: -1.160 local terms energy: -380.377174 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -107.637 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1079.518484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.518484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.209414 (E_RNA) where: Base-Base interactions energy: -730.382 where: short stacking energy: -318.741 Base-Backbone interact. energy: 2.049 local terms energy: -351.876084 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1002.862458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.862458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.452938 (E_RNA) where: Base-Base interactions energy: -671.909 where: short stacking energy: -297.633 Base-Backbone interact. energy: -1.087 local terms energy: -330.457360 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -87.244 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -991.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.425349 (E_RNA) where: Base-Base interactions energy: -660.294 where: short stacking energy: -286.755 Base-Backbone interact. energy: 3.402 local terms energy: -335.533426 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -87.164 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -803.714957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.714957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.290205 (E_RNA) where: Base-Base interactions energy: -508.857 where: short stacking energy: -240.754 Base-Backbone interact. energy: 0.032 local terms energy: -295.464448 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -738.960162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.960162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.424558 (E_RNA) where: Base-Base interactions energy: -449.512 where: short stacking energy: -202.658 Base-Backbone interact. energy: -1.115 local terms energy: -288.797972 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -708.359053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.359053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.121453 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -214.571 Base-Backbone interact. energy: -1.359 local terms energy: -251.432744 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -683.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.684698 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -185.677 Base-Backbone interact. energy: -1.387 local terms energy: -252.347310 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1240.561500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.561500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.254773 (E_RNA) where: Base-Base interactions energy: -851.016 where: short stacking energy: -366.209 Base-Backbone interact. energy: -1.093 local terms energy: -389.145818 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -116.431 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1157.036830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.036830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.518499 (E_RNA) where: Base-Base interactions energy: -788.743 where: short stacking energy: -328.715 Base-Backbone interact. energy: -0.497 local terms energy: -368.278539 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -80.086 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -93.533 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1137.155920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.155920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.543294 (E_RNA) where: Base-Base interactions energy: -771.989 where: short stacking energy: -342.363 Base-Backbone interact. energy: -0.829 local terms energy: -364.725364 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -102.133 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1058.662375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.662375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.274764 (E_RNA) where: Base-Base interactions energy: -719.820 where: short stacking energy: -326.621 Base-Backbone interact. energy: -1.485 local terms energy: -338.969677 where: bonds (distance) C4'-P energy: -68.376 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1048.375853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.375853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.167249 (E_RNA) where: Base-Base interactions energy: -707.249 where: short stacking energy: -310.989 Base-Backbone interact. energy: -1.712 local terms energy: -341.206421 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -94.727 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -959.028037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.028037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.597957 (E_RNA) where: Base-Base interactions energy: -639.499 where: short stacking energy: -269.062 Base-Backbone interact. energy: -0.384 local terms energy: -319.715268 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -802.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.614826 (E_RNA) where: Base-Base interactions energy: -513.003 where: short stacking energy: -234.410 Base-Backbone interact. energy: 0.641 local terms energy: -291.252969 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -747.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.377381 (E_RNA) where: Base-Base interactions energy: -481.264 where: short stacking energy: -204.899 Base-Backbone interact. energy: -1.256 local terms energy: -267.857301 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -722.915871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.915871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.465416 (E_RNA) where: Base-Base interactions energy: -455.835 where: short stacking energy: -196.936 Base-Backbone interact. energy: 0.605 local terms energy: -269.234704 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -688.375326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.375326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.279060 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -180.491 Base-Backbone interact. energy: -2.584 local terms energy: -270.467617 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1217.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.077798 (E_RNA) where: Base-Base interactions energy: -829.232 where: short stacking energy: -346.429 Base-Backbone interact. energy: 1.750 local terms energy: -390.595275 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -115.915 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1144.671856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.671856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.892740 (E_RNA) where: Base-Base interactions energy: -765.676 where: short stacking energy: -326.404 Base-Backbone interact. energy: -1.991 local terms energy: -377.226517 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -83.126 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -99.600 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1145.155005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.155005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.277364 (E_RNA) where: Base-Base interactions energy: -776.906 where: short stacking energy: -314.787 Base-Backbone interact. energy: -0.711 local terms energy: -367.660174 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1048.406094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.406094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.869318 (E_RNA) where: Base-Base interactions energy: -691.119 where: short stacking energy: -291.482 Base-Backbone interact. energy: -0.824 local terms energy: -356.925985 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1039.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.427375 (E_RNA) where: Base-Base interactions energy: -712.142 where: short stacking energy: -306.040 Base-Backbone interact. energy: 0.609 local terms energy: -327.894872 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -973.192109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.192109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.540584 (E_RNA) where: Base-Base interactions energy: -651.639 where: short stacking energy: -272.386 Base-Backbone interact. energy: -1.735 local terms energy: -320.166105 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -832.751540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.751540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.551521 (E_RNA) where: Base-Base interactions energy: -539.440 where: short stacking energy: -247.253 Base-Backbone interact. energy: -0.829 local terms energy: -293.282577 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -783.963040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.963040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.786478 (E_RNA) where: Base-Base interactions energy: -507.070 where: short stacking energy: -214.214 Base-Backbone interact. energy: -3.726 local terms energy: -273.991310 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -712.500971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.500971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.580891 (E_RNA) where: Base-Base interactions energy: -454.410 where: short stacking energy: -199.395 Base-Backbone interact. energy: -1.069 local terms energy: -259.101157 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -680.996600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.996600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.514508 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -207.101 Base-Backbone interact. energy: -0.497 local terms energy: -238.877820 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1228.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.803100 (E_RNA) where: Base-Base interactions energy: -857.389 where: short stacking energy: -358.022 Base-Backbone interact. energy: 0.012 local terms energy: -372.425786 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -108.906 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1168.733943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.733943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.043212 (E_RNA) where: Base-Base interactions energy: -789.312 where: short stacking energy: -338.026 Base-Backbone interact. energy: -4.932 local terms energy: -374.799548 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -105.354 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1138.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.444800 (E_RNA) where: Base-Base interactions energy: -768.298 where: short stacking energy: -326.685 Base-Backbone interact. energy: -1.855 local terms energy: -369.291306 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1103.657810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.606888 (E_RNA) where: Base-Base interactions energy: -758.317 where: short stacking energy: -326.921 Base-Backbone interact. energy: 0.811 local terms energy: -347.100526 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -93.257 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1016.770073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.770073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.116978 (E_RNA) where: Base-Base interactions energy: -698.384 where: short stacking energy: -284.766 Base-Backbone interact. energy: -1.614 local terms energy: -317.118904 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -990.859173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.859173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.115891 (E_RNA) where: Base-Base interactions energy: -659.324 where: short stacking energy: -293.972 Base-Backbone interact. energy: -0.444 local terms energy: -331.347321 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -800.181858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.181858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.857685 (E_RNA) where: Base-Base interactions energy: -503.836 where: short stacking energy: -237.093 Base-Backbone interact. energy: -1.626 local terms energy: -295.395890 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -765.441383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.441383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.113157 (E_RNA) where: Base-Base interactions energy: -491.668 where: short stacking energy: -217.345 Base-Backbone interact. energy: -0.737 local terms energy: -273.708210 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -693.289874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.289874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.980996 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -183.133 Base-Backbone interact. energy: -0.653 local terms energy: -280.261765 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -662.350863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.350863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.912094 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -180.286 Base-Backbone interact. energy: 0.230 local terms energy: -235.526707 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1226.058292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.058292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.378324 (E_RNA) where: Base-Base interactions energy: -848.065 where: short stacking energy: -354.369 Base-Backbone interact. energy: 3.487 local terms energy: -381.801185 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1157.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.633704 (E_RNA) where: Base-Base interactions energy: -798.548 where: short stacking energy: -337.901 Base-Backbone interact. energy: -2.173 local terms energy: -356.912554 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -70.084 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1138.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.165916 (E_RNA) where: Base-Base interactions energy: -768.794 where: short stacking energy: -332.932 Base-Backbone interact. energy: 2.084 local terms energy: -372.455580 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -75.922 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -108.969 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1078.974945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.974945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.326958 (E_RNA) where: Base-Base interactions energy: -755.030 where: short stacking energy: -317.372 Base-Backbone interact. energy: -1.261 local terms energy: -323.036361 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1010.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.988470 (E_RNA) where: Base-Base interactions energy: -681.283 where: short stacking energy: -307.692 Base-Backbone interact. energy: -0.780 local terms energy: -329.925115 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1012.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.716460 (E_RNA) where: Base-Base interactions energy: -686.965 where: short stacking energy: -294.679 Base-Backbone interact. energy: -0.391 local terms energy: -325.360553 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -95.988 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -815.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.909633 (E_RNA) where: Base-Base interactions energy: -525.680 where: short stacking energy: -238.113 Base-Backbone interact. energy: -0.936 local terms energy: -289.293685 where: bonds (distance) C4'-P energy: -67.847 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -755.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.260585 (E_RNA) where: Base-Base interactions energy: -492.833 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.036 local terms energy: -263.391919 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -670.678861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.678861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.553728 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -173.338 Base-Backbone interact. energy: -1.219 local terms energy: -243.522822 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -651.532251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.532251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.286626 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -171.916 Base-Backbone interact. energy: 0.196 local terms energy: -232.396293 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1225.091492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.091492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.299939 (E_RNA) where: Base-Base interactions energy: -832.253 where: short stacking energy: -360.167 Base-Backbone interact. energy: -0.929 local terms energy: -392.117184 where: bonds (distance) C4'-P energy: -72.036 bonds (distance) P-C4' energy: -75.633 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -113.483 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1166.255018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.255018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.498588 (E_RNA) where: Base-Base interactions energy: -799.919 where: short stacking energy: -343.618 Base-Backbone interact. energy: -1.923 local terms energy: -364.656049 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -104.588 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1128.154890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.920322 (E_RNA) where: Base-Base interactions energy: -757.468 where: short stacking energy: -332.833 Base-Backbone interact. energy: 0.741 local terms energy: -372.192639 where: bonds (distance) C4'-P energy: -75.855 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1069.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.157405 (E_RNA) where: Base-Base interactions energy: -742.487 where: short stacking energy: -310.472 Base-Backbone interact. energy: 2.247 local terms energy: -329.917263 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -71.596 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -84.439 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1021.583069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.583069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.425606 (E_RNA) where: Base-Base interactions energy: -708.316 where: short stacking energy: -288.252 Base-Backbone interact. energy: -1.462 local terms energy: -312.648474 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -89.427 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -969.568242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.568242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.411822 (E_RNA) where: Base-Base interactions energy: -639.713 where: short stacking energy: -287.826 Base-Backbone interact. energy: -1.277 local terms energy: -330.422425 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -784.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.341492 (E_RNA) where: Base-Base interactions energy: -484.028 where: short stacking energy: -218.172 Base-Backbone interact. energy: -1.050 local terms energy: -300.263160 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -775.912822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.912822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.760512 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -224.739 Base-Backbone interact. energy: -0.217 local terms energy: -278.925590 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -674.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.326463 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -187.005 Base-Backbone interact. energy: 0.265 local terms energy: -239.691408 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -685.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.460841 (E_RNA) where: Base-Base interactions energy: -450.605 where: short stacking energy: -182.903 Base-Backbone interact. energy: -1.028 local terms energy: -234.828319 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1222.659755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.149509 (E_RNA) where: Base-Base interactions energy: -828.497 where: short stacking energy: -368.146 Base-Backbone interact. energy: -2.590 local terms energy: -392.061813 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -118.252 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1184.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.576528 (E_RNA) where: Base-Base interactions energy: -812.255 where: short stacking energy: -352.496 Base-Backbone interact. energy: -1.617 local terms energy: -370.705046 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -104.814 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1143.450740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.450740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.967587 (E_RNA) where: Base-Base interactions energy: -786.887 where: short stacking energy: -344.820 Base-Backbone interact. energy: -0.609 local terms energy: -356.471911 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -104.676 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1067.280315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.280315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.374980 (E_RNA) where: Base-Base interactions energy: -737.404 where: short stacking energy: -328.965 Base-Backbone interact. energy: -1.163 local terms energy: -328.808258 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -96.400 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -999.794172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.794172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.364714 (E_RNA) where: Base-Base interactions energy: -680.229 where: short stacking energy: -303.016 Base-Backbone interact. energy: -0.424 local terms energy: -319.711106 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -985.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.559248 (E_RNA) where: Base-Base interactions energy: -634.632 where: short stacking energy: -277.252 Base-Backbone interact. energy: -0.564 local terms energy: -350.362889 where: bonds (distance) C4'-P energy: -76.722 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -86.705 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -878.924031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.924031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.579359 (E_RNA) where: Base-Base interactions energy: -555.760 where: short stacking energy: -262.396 Base-Backbone interact. energy: 3.904 local terms energy: -327.723650 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -49.542 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -776.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.088592 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -215.271 Base-Backbone interact. energy: 0.021 local terms energy: -291.159842 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -728.841731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.841731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.606753 (E_RNA) where: Base-Base interactions energy: -454.317 where: short stacking energy: -195.834 Base-Backbone interact. energy: 0.508 local terms energy: -275.797583 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -689.772565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.772565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.467553 (E_RNA) where: Base-Base interactions energy: -461.246 where: short stacking energy: -181.938 Base-Backbone interact. energy: -2.130 local terms energy: -227.091666 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1187.126950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.126950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.404316 (E_RNA) where: Base-Base interactions energy: -799.715 where: short stacking energy: -360.029 Base-Backbone interact. energy: -1.344 local terms energy: -386.346130 where: bonds (distance) C4'-P energy: -70.225 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -117.070 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1201.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.065516 (E_RNA) where: Base-Base interactions energy: -818.164 where: short stacking energy: -348.516 Base-Backbone interact. energy: -0.426 local terms energy: -383.475829 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -109.654 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1155.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.483634 (E_RNA) where: Base-Base interactions energy: -803.547 where: short stacking energy: -327.712 Base-Backbone interact. energy: -1.667 local terms energy: -350.269308 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1081.794149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.794149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.135359 (E_RNA) where: Base-Base interactions energy: -736.581 where: short stacking energy: -337.800 Base-Backbone interact. energy: -0.399 local terms energy: -345.155141 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -101.464 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -964.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.726391 (E_RNA) where: Base-Base interactions energy: -632.578 where: short stacking energy: -273.300 Base-Backbone interact. energy: 0.135 local terms energy: -333.283299 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -87.139 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -948.223193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.223193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.684952 (E_RNA) where: Base-Base interactions energy: -636.841 where: short stacking energy: -273.942 Base-Backbone interact. energy: -0.072 local terms energy: -311.771650 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -89.892 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -861.411640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.411640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.328000 (E_RNA) where: Base-Base interactions energy: -571.126 where: short stacking energy: -272.009 Base-Backbone interact. energy: -0.135 local terms energy: -291.066886 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -837.667476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.606743 (E_RNA) where: Base-Base interactions energy: -555.072 where: short stacking energy: -243.824 Base-Backbone interact. energy: 3.233 local terms energy: -286.767976 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -696.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189842 (E_RNA) where: Base-Base interactions energy: -455.719 where: short stacking energy: -202.107 Base-Backbone interact. energy: -0.935 local terms energy: -240.536592 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -667.162460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.162460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.632046 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -196.782 Base-Backbone interact. energy: 2.833 local terms energy: -249.637932 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1194.299057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.299057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.547307 (E_RNA) where: Base-Base interactions energy: -812.537 where: short stacking energy: -356.710 Base-Backbone interact. energy: -1.401 local terms energy: -380.609485 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -108.853 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1214.200920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.200920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.412520 (E_RNA) where: Base-Base interactions energy: -830.564 where: short stacking energy: -342.606 Base-Backbone interact. energy: -1.109 local terms energy: -382.738901 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -56.052 tors. eta vs tors. theta energy: -115.589 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1116.763412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.763412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.964400 (E_RNA) where: Base-Base interactions energy: -762.753 where: short stacking energy: -307.858 Base-Backbone interact. energy: -3.330 local terms energy: -350.881431 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1065.961618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.961618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.762296 (E_RNA) where: Base-Base interactions energy: -710.197 where: short stacking energy: -312.664 Base-Backbone interact. energy: -0.118 local terms energy: -356.447096 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -985.929031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.929031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.237418 (E_RNA) where: Base-Base interactions energy: -656.552 where: short stacking energy: -291.585 Base-Backbone interact. energy: 1.223 local terms energy: -331.909020 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -921.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.645334 (E_RNA) where: Base-Base interactions energy: -603.756 where: short stacking energy: -260.160 Base-Backbone interact. energy: 1.362 local terms energy: -320.251522 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -866.363712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.363712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.978466 (E_RNA) where: Base-Base interactions energy: -576.719 where: short stacking energy: -263.985 Base-Backbone interact. energy: -1.156 local terms energy: -290.103239 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -792.987395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.987395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.760342 (E_RNA) where: Base-Base interactions energy: -509.799 where: short stacking energy: -226.560 Base-Backbone interact. energy: 2.499 local terms energy: -288.460157 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -724.594325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.594325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.713107 (E_RNA) where: Base-Base interactions energy: -466.106 where: short stacking energy: -208.457 Base-Backbone interact. energy: -0.249 local terms energy: -259.357395 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -677.565733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.565733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.894819 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -166.651 Base-Backbone interact. energy: 1.888 local terms energy: -258.220173 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1201.652875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.652875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.021038 (E_RNA) where: Base-Base interactions energy: -827.316 where: short stacking energy: -360.857 Base-Backbone interact. energy: -1.025 local terms energy: -373.679421 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -111.201 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1191.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.198090 (E_RNA) where: Base-Base interactions energy: -806.991 where: short stacking energy: -359.507 Base-Backbone interact. energy: 0.526 local terms energy: -385.733174 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -73.375 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -63.354 tors. eta vs tors. theta energy: -113.139 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1148.330472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.330472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.990255 (E_RNA) where: Base-Base interactions energy: -782.037 where: short stacking energy: -317.667 Base-Backbone interact. energy: -1.530 local terms energy: -365.422676 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1067.869345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.869345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.329057 (E_RNA) where: Base-Base interactions energy: -724.581 where: short stacking energy: -319.506 Base-Backbone interact. energy: 1.525 local terms energy: -345.273572 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -71.346 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1007.250080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.250080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.331609 (E_RNA) where: Base-Base interactions energy: -694.364 where: short stacking energy: -299.996 Base-Backbone interact. energy: -2.081 local terms energy: -311.887031 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -90.681 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -958.675214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.675214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.544468 (E_RNA) where: Base-Base interactions energy: -637.206 where: short stacking energy: -276.322 Base-Backbone interact. energy: 0.263 local terms energy: -322.601162 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -881.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.932601 (E_RNA) where: Base-Base interactions energy: -582.840 where: short stacking energy: -257.873 Base-Backbone interact. energy: -0.949 local terms energy: -299.144174 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -811.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.087248 (E_RNA) where: Base-Base interactions energy: -514.713 where: short stacking energy: -246.316 Base-Backbone interact. energy: -0.810 local terms energy: -298.564472 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -718.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.317474 (E_RNA) where: Base-Base interactions energy: -461.612 where: short stacking energy: -203.974 Base-Backbone interact. energy: 0.830 local terms energy: -259.535739 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -671.358362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.358362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.146385 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -181.331 Base-Backbone interact. energy: 1.665 local terms energy: -238.972545 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1191.608276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.608276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.832212 (E_RNA) where: Base-Base interactions energy: -803.753 where: short stacking energy: -362.641 Base-Backbone interact. energy: -0.891 local terms energy: -387.187826 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -112.114 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1170.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.254523 (E_RNA) where: Base-Base interactions energy: -813.787 where: short stacking energy: -343.345 Base-Backbone interact. energy: -0.373 local terms energy: -357.094479 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -76.624 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1162.521619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.521619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.076565 (E_RNA) where: Base-Base interactions energy: -801.663 where: short stacking energy: -354.341 Base-Backbone interact. energy: 0.052 local terms energy: -361.465317 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -113.653 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1051.942138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.942138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.102846 (E_RNA) where: Base-Base interactions energy: -716.178 where: short stacking energy: -321.863 Base-Backbone interact. energy: -2.329 local terms energy: -333.595557 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -98.851 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1022.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.597045 (E_RNA) where: Base-Base interactions energy: -698.645 where: short stacking energy: -300.481 Base-Backbone interact. energy: -0.411 local terms energy: -323.541188 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -73.147 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -92.705 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -938.163648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.163648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.860176 (E_RNA) where: Base-Base interactions energy: -634.441 where: short stacking energy: -278.408 Base-Backbone interact. energy: -1.141 local terms energy: -303.278779 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -81.878 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -865.101785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.101785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.003786 (E_RNA) where: Base-Base interactions energy: -548.324 where: short stacking energy: -253.720 Base-Backbone interact. energy: -0.605 local terms energy: -317.074744 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -813.641133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.641133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.306359 (E_RNA) where: Base-Base interactions energy: -513.611 where: short stacking energy: -247.367 Base-Backbone interact. energy: -0.658 local terms energy: -300.037226 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -720.896511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.896511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.448592 (E_RNA) where: Base-Base interactions energy: -477.661 where: short stacking energy: -202.508 Base-Backbone interact. energy: 1.836 local terms energy: -246.623744 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -676.375521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.375521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.623728 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -201.559 Base-Backbone interact. energy: -0.429 local terms energy: -237.895056 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1211.965416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.965416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.078463 (E_RNA) where: Base-Base interactions energy: -828.819 where: short stacking energy: -341.344 Base-Backbone interact. energy: -0.979 local terms energy: -382.280522 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -100.385 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1172.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.294952 (E_RNA) where: Base-Base interactions energy: -802.625 where: short stacking energy: -353.390 Base-Backbone interact. energy: -0.710 local terms energy: -369.959422 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1166.854789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.854789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.349450 (E_RNA) where: Base-Base interactions energy: -810.624 where: short stacking energy: -351.970 Base-Backbone interact. energy: -1.138 local terms energy: -355.587506 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1030.099168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.099168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.581285 (E_RNA) where: Base-Base interactions energy: -700.093 where: short stacking energy: -306.069 Base-Backbone interact. energy: -0.851 local terms energy: -329.637315 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -97.551 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -979.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.309988 (E_RNA) where: Base-Base interactions energy: -646.947 where: short stacking energy: -280.873 Base-Backbone interact. energy: 0.589 local terms energy: -333.952642 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1013.605737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.605737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.008330 (E_RNA) where: Base-Base interactions energy: -674.382 where: short stacking energy: -286.968 Base-Backbone interact. energy: 0.045 local terms energy: -339.671409 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -72.340 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -840.068492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.068492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.476553 (E_RNA) where: Base-Base interactions energy: -542.949 where: short stacking energy: -254.057 Base-Backbone interact. energy: 7.105 local terms energy: -305.632419 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -826.560862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.560862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.970584 (E_RNA) where: Base-Base interactions energy: -539.164 where: short stacking energy: -238.720 Base-Backbone interact. energy: -2.762 local terms energy: -285.044631 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -712.134544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.134544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.817369 (E_RNA) where: Base-Base interactions energy: -464.846 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.052 local terms energy: -247.919259 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -690.659408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.659408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079042 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -191.919 Base-Backbone interact. energy: -0.781 local terms energy: -249.616755 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1211.307295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.307295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.861114 (E_RNA) where: Base-Base interactions energy: -821.416 where: short stacking energy: -361.707 Base-Backbone interact. energy: -1.299 local terms energy: -389.146238 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -75.500 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -106.021 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1153.707258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.707258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.170818 (E_RNA) where: Base-Base interactions energy: -780.121 where: short stacking energy: -335.843 Base-Backbone interact. energy: -1.736 local terms energy: -372.314165 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -104.178 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1172.248053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.248053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.629285 (E_RNA) where: Base-Base interactions energy: -788.073 where: short stacking energy: -348.958 Base-Backbone interact. energy: -0.940 local terms energy: -383.616603 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -83.327 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -112.869 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1037.312172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.312172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.953150 (E_RNA) where: Base-Base interactions energy: -696.444 where: short stacking energy: -316.018 Base-Backbone interact. energy: -0.527 local terms energy: -340.982560 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -992.360099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.360099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.772045 (E_RNA) where: Base-Base interactions energy: -661.513 where: short stacking energy: -307.402 Base-Backbone interact. energy: -0.517 local terms energy: -330.742661 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -87.988 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -981.018355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.018355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.117718 (E_RNA) where: Base-Base interactions energy: -647.880 where: short stacking energy: -284.182 Base-Backbone interact. energy: -0.501 local terms energy: -333.736699 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -837.584345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.584345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.112440 (E_RNA) where: Base-Base interactions energy: -560.000 where: short stacking energy: -253.292 Base-Backbone interact. energy: -0.565 local terms energy: -278.548169 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -877.549953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.549953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.905962 (E_RNA) where: Base-Base interactions energy: -573.027 where: short stacking energy: -243.700 Base-Backbone interact. energy: -1.273 local terms energy: -303.606087 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -748.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.007182 (E_RNA) where: Base-Base interactions energy: -498.242 where: short stacking energy: -214.561 Base-Backbone interact. energy: -1.045 local terms energy: -252.719661 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -656.248867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.719385 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -178.192 Base-Backbone interact. energy: 0.113 local terms energy: -251.175647 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1161.687425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.725213 (E_RNA) where: Base-Base interactions energy: -779.445 where: short stacking energy: -338.316 Base-Backbone interact. energy: -1.793 local terms energy: -380.487870 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -109.473 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1182.013802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.013802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.494375 (E_RNA) where: Base-Base interactions energy: -818.212 where: short stacking energy: -337.033 Base-Backbone interact. energy: -1.641 local terms energy: -362.641725 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -84.690 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1162.894592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.894592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.183235 (E_RNA) where: Base-Base interactions energy: -807.381 where: short stacking energy: -338.471 Base-Backbone interact. energy: -1.675 local terms energy: -354.127884 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -103.668 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1065.360500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.360500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.988741 (E_RNA) where: Base-Base interactions energy: -705.544 where: short stacking energy: -317.389 Base-Backbone interact. energy: -1.385 local terms energy: -359.060503 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -79.726 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -101.521 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -998.426568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.426568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.632966 (E_RNA) where: Base-Base interactions energy: -661.403 where: short stacking energy: -277.981 Base-Backbone interact. energy: 1.407 local terms energy: -338.636932 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -85.838 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1000.174103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.174103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.455576 (E_RNA) where: Base-Base interactions energy: -673.227 where: short stacking energy: -284.212 Base-Backbone interact. energy: -1.375 local terms energy: -325.854360 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -891.262442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.224508 (E_RNA) where: Base-Base interactions energy: -600.314 where: short stacking energy: -252.211 Base-Backbone interact. energy: -0.562 local terms energy: -291.348627 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -808.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705764 (E_RNA) where: Base-Base interactions energy: -521.379 where: short stacking energy: -230.832 Base-Backbone interact. energy: -0.577 local terms energy: -287.750250 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -729.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.002592 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -215.433 Base-Backbone interact. energy: -1.398 local terms energy: -253.761634 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -725.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.249461 (E_RNA) where: Base-Base interactions energy: -477.129 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.485 local terms energy: -248.634685 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1181.415298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.415298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.577605 (E_RNA) where: Base-Base interactions energy: -804.635 where: short stacking energy: -352.706 Base-Backbone interact. energy: -0.801 local terms energy: -376.140977 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -114.083 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1194.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.653824 (E_RNA) where: Base-Base interactions energy: -816.634 where: short stacking energy: -333.003 Base-Backbone interact. energy: -0.985 local terms energy: -377.034571 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1128.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.315480 (E_RNA) where: Base-Base interactions energy: -762.663 where: short stacking energy: -329.398 Base-Backbone interact. energy: -2.057 local terms energy: -364.594960 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -101.430 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1058.302500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.302500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.923948 (E_RNA) where: Base-Base interactions energy: -713.652 where: short stacking energy: -314.153 Base-Backbone interact. energy: -0.531 local terms energy: -344.741236 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -64.407 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -98.494 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -999.255281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.255281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.752448 (E_RNA) where: Base-Base interactions energy: -653.479 where: short stacking energy: -297.128 Base-Backbone interact. energy: 0.263 local terms energy: -346.536081 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -982.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.181483 (E_RNA) where: Base-Base interactions energy: -671.872 where: short stacking energy: -272.207 Base-Backbone interact. energy: -0.669 local terms energy: -310.640132 where: bonds (distance) C4'-P energy: -65.358 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -79.839 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -918.397359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.949501 (E_RNA) where: Base-Base interactions energy: -630.592 where: short stacking energy: -259.772 Base-Backbone interact. energy: -1.697 local terms energy: -286.660455 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -821.081620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.081620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.324390 (E_RNA) where: Base-Base interactions energy: -537.733 where: short stacking energy: -241.585 Base-Backbone interact. energy: -1.032 local terms energy: -283.559296 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -785.631400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.631400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.550433 (E_RNA) where: Base-Base interactions energy: -506.790 where: short stacking energy: -211.616 Base-Backbone interact. energy: 0.425 local terms energy: -281.184864 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -743.104064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.104064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.540667 (E_RNA) where: Base-Base interactions energy: -505.402 where: short stacking energy: -211.879 Base-Backbone interact. energy: -0.611 local terms energy: -238.527166 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1222.641010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.975815 (E_RNA) where: Base-Base interactions energy: -848.263 where: short stacking energy: -351.662 Base-Backbone interact. energy: -0.644 local terms energy: -374.068497 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -103.324 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1170.954368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.954368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.961459 (E_RNA) where: Base-Base interactions energy: -798.532 where: short stacking energy: -340.724 Base-Backbone interact. energy: -2.378 local terms energy: -371.051411 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -75.747 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -104.763 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1147.351656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.351656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.795888 (E_RNA) where: Base-Base interactions energy: -789.961 where: short stacking energy: -347.064 Base-Backbone interact. energy: -2.184 local terms energy: -355.651441 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -108.857 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1066.515826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.515826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.161349 (E_RNA) where: Base-Base interactions energy: -715.309 where: short stacking energy: -309.158 Base-Backbone interact. energy: -0.901 local terms energy: -350.951530 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1044.440188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.440188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.032885 (E_RNA) where: Base-Base interactions energy: -708.740 where: short stacking energy: -294.171 Base-Backbone interact. energy: -0.449 local terms energy: -335.843523 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -84.052 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -988.649514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.649514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.548996 (E_RNA) where: Base-Base interactions energy: -654.532 where: short stacking energy: -288.438 Base-Backbone interact. energy: -0.854 local terms energy: -335.162103 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -946.904182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.904182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.701601 (E_RNA) where: Base-Base interactions energy: -633.617 where: short stacking energy: -280.147 Base-Backbone interact. energy: 1.296 local terms energy: -315.380395 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -788.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.784196 (E_RNA) where: Base-Base interactions energy: -539.717 where: short stacking energy: -250.713 Base-Backbone interact. energy: 0.609 local terms energy: -251.676482 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -748.459733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.459733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.550842 (E_RNA) where: Base-Base interactions energy: -510.337 where: short stacking energy: -216.900 Base-Backbone interact. energy: 2.008 local terms energy: -243.221417 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -748.466588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.237547 (E_RNA) where: Base-Base interactions energy: -498.755 where: short stacking energy: -209.155 Base-Backbone interact. energy: 0.279 local terms energy: -253.761915 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1207.739910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.739910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.153696 (E_RNA) where: Base-Base interactions energy: -816.946 where: short stacking energy: -343.902 Base-Backbone interact. energy: -1.576 local terms energy: -389.631696 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -75.220 flat angles C4'-P-C4' energy: -83.580 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -107.437 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1178.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.672409 (E_RNA) where: Base-Base interactions energy: -799.878 where: short stacking energy: -356.889 Base-Backbone interact. energy: -1.973 local terms energy: -376.821746 where: bonds (distance) C4'-P energy: -70.726 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -83.145 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -104.825 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1171.053424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.053424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.478713 (E_RNA) where: Base-Base interactions energy: -794.132 where: short stacking energy: -351.400 Base-Backbone interact. energy: -0.836 local terms energy: -376.510630 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1046.985082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.985082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.185786 (E_RNA) where: Base-Base interactions energy: -712.750 where: short stacking energy: -317.876 Base-Backbone interact. energy: -0.417 local terms energy: -334.018737 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -99.634 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -991.352590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.352590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.067521 (E_RNA) where: Base-Base interactions energy: -671.446 where: short stacking energy: -280.009 Base-Backbone interact. energy: -1.885 local terms energy: -318.735950 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1004.264450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.264450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.769506 (E_RNA) where: Base-Base interactions energy: -676.809 where: short stacking energy: -276.586 Base-Backbone interact. energy: 1.447 local terms energy: -329.407976 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -92.540 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -930.747979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.747979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.965910 (E_RNA) where: Base-Base interactions energy: -628.967 where: short stacking energy: -266.548 Base-Backbone interact. energy: -0.686 local terms energy: -302.312919 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -75.116 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -803.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.197812 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -243.601 Base-Backbone interact. energy: 0.501 local terms energy: -284.629016 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -707.758027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.758027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636553 (E_RNA) where: Base-Base interactions energy: -464.522 where: short stacking energy: -189.545 Base-Backbone interact. energy: -2.735 local terms energy: -241.379112 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -709.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.894756 (E_RNA) where: Base-Base interactions energy: -483.040 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.894 local terms energy: -227.961359 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1216.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.459917 (E_RNA) where: Base-Base interactions energy: -841.749 where: short stacking energy: -351.266 Base-Backbone interact. energy: 0.278 local terms energy: -374.988524 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -79.637 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -108.402 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1173.005507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.005507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.432375 (E_RNA) where: Base-Base interactions energy: -803.845 where: short stacking energy: -347.005 Base-Backbone interact. energy: -0.627 local terms energy: -368.960628 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1136.799968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.799968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.414867 (E_RNA) where: Base-Base interactions energy: -801.873 where: short stacking energy: -322.990 Base-Backbone interact. energy: -1.441 local terms energy: -334.100721 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -76.347 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1040.038575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.038575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.018768 (E_RNA) where: Base-Base interactions energy: -704.139 where: short stacking energy: -313.409 Base-Backbone interact. energy: -0.608 local terms energy: -336.271552 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -70.084 flat angles C4'-P-C4' energy: -70.367 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -996.448474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.448474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.675754 (E_RNA) where: Base-Base interactions energy: -678.696 where: short stacking energy: -285.581 Base-Backbone interact. energy: -1.658 local terms energy: -317.322056 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1028.344993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.344993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.041695 (E_RNA) where: Base-Base interactions energy: -723.634 where: short stacking energy: -305.047 Base-Backbone interact. energy: 0.188 local terms energy: -305.595677 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -97.485 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -887.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.126788 (E_RNA) where: Base-Base interactions energy: -590.956 where: short stacking energy: -252.231 Base-Backbone interact. energy: -1.194 local terms energy: -295.976279 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -801.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.156182 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -237.241 Base-Backbone interact. energy: -0.458 local terms energy: -288.421002 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -742.678279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.678279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.266734 (E_RNA) where: Base-Base interactions energy: -521.660 where: short stacking energy: -198.900 Base-Backbone interact. energy: 0.339 local terms energy: -223.945021 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -687.173838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.173838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.017532 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -201.122 Base-Backbone interact. energy: 0.552 local terms energy: -246.340922 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1215.319976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.319976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.168955 (E_RNA) where: Base-Base interactions energy: -844.503 where: short stacking energy: -357.587 Base-Backbone interact. energy: -0.584 local terms energy: -371.081622 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -104.926 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1194.399395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.399395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.867335 (E_RNA) where: Base-Base interactions energy: -824.597 where: short stacking energy: -352.093 Base-Backbone interact. energy: -2.477 local terms energy: -367.793601 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -58.935 tors. eta vs tors. theta energy: -110.612 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1144.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.541809 (E_RNA) where: Base-Base interactions energy: -789.918 where: short stacking energy: -323.123 Base-Backbone interact. energy: -0.672 local terms energy: -355.951511 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -100.632 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1032.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.625420 (E_RNA) where: Base-Base interactions energy: -688.382 where: short stacking energy: -317.373 Base-Backbone interact. energy: -0.456 local terms energy: -343.787977 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1034.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.717860 (E_RNA) where: Base-Base interactions energy: -719.145 where: short stacking energy: -314.881 Base-Backbone interact. energy: -1.069 local terms energy: -314.504284 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1062.686609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.686609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.313485 (E_RNA) where: Base-Base interactions energy: -710.037 where: short stacking energy: -300.544 Base-Backbone interact. energy: -2.432 local terms energy: -350.844993 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -100.175 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -877.211445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.348787 (E_RNA) where: Base-Base interactions energy: -577.356 where: short stacking energy: -258.709 Base-Backbone interact. energy: 0.474 local terms energy: -301.466716 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -784.382333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.382333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.658918 (E_RNA) where: Base-Base interactions energy: -513.529 where: short stacking energy: -228.378 Base-Backbone interact. energy: 2.485 local terms energy: -274.614964 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -770.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.053235 (E_RNA) where: Base-Base interactions energy: -520.490 where: short stacking energy: -210.046 Base-Backbone interact. energy: -0.728 local terms energy: -249.835067 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -665.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.260473 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -199.586 Base-Backbone interact. energy: 1.710 local terms energy: -222.608994 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1235.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.889252 (E_RNA) where: Base-Base interactions energy: -851.540 where: short stacking energy: -369.965 Base-Backbone interact. energy: -2.706 local terms energy: -381.643027 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -109.763 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1171.758582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.758582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.977545 (E_RNA) where: Base-Base interactions energy: -813.749 where: short stacking energy: -337.991 Base-Backbone interact. energy: -0.742 local terms energy: -357.486575 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -77.547 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -102.298 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1162.950742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.950742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.008326 (E_RNA) where: Base-Base interactions energy: -803.630 where: short stacking energy: -328.245 Base-Backbone interact. energy: 0.448 local terms energy: -360.826353 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -93.349 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1057.405215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.405215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.867447 (E_RNA) where: Base-Base interactions energy: -713.168 where: short stacking energy: -320.481 Base-Backbone interact. energy: -1.853 local terms energy: -342.846422 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -97.522 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1008.240716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.240716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.487300 (E_RNA) where: Base-Base interactions energy: -661.265 where: short stacking energy: -284.146 Base-Backbone interact. energy: 0.867 local terms energy: -348.089242 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -89.875 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1031.347194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.347194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.790554 (E_RNA) where: Base-Base interactions energy: -715.202 where: short stacking energy: -297.271 Base-Backbone interact. energy: -1.249 local terms energy: -315.340032 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -100.291 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -844.909753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.909753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.706975 (E_RNA) where: Base-Base interactions energy: -543.947 where: short stacking energy: -244.877 Base-Backbone interact. energy: -0.418 local terms energy: -302.342783 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -818.851279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.851279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.413285 (E_RNA) where: Base-Base interactions energy: -547.721 where: short stacking energy: -239.339 Base-Backbone interact. energy: -0.648 local terms energy: -271.044308 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -777.501343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.419084 (E_RNA) where: Base-Base interactions energy: -526.619 where: short stacking energy: -214.853 Base-Backbone interact. energy: 3.376 local terms energy: -255.176205 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -691.649290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.649290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.488421 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -207.469 Base-Backbone interact. energy: 0.325 local terms energy: -242.704230 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1233.943888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.943888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.788618 (E_RNA) where: Base-Base interactions energy: -838.467 where: short stacking energy: -362.952 Base-Backbone interact. energy: 0.510 local terms energy: -396.831572 where: bonds (distance) C4'-P energy: -77.425 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -80.809 flat angles P-C4'-P energy: -60.598 tors. eta vs tors. theta energy: -111.196 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1194.021027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.021027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.523450 (E_RNA) where: Base-Base interactions energy: -810.645 where: short stacking energy: -343.639 Base-Backbone interact. energy: -2.337 local terms energy: -381.541749 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1155.490621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.490621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.572209 (E_RNA) where: Base-Base interactions energy: -817.461 where: short stacking energy: -327.595 Base-Backbone interact. energy: -2.353 local terms energy: -337.758569 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1040.033707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.033707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.115111 (E_RNA) where: Base-Base interactions energy: -728.284 where: short stacking energy: -316.241 Base-Backbone interact. energy: 1.330 local terms energy: -314.161592 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1026.064176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.064176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.176485 (E_RNA) where: Base-Base interactions energy: -691.420 where: short stacking energy: -311.121 Base-Backbone interact. energy: 2.923 local terms energy: -337.678914 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1039.291661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.291661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.883493 (E_RNA) where: Base-Base interactions energy: -701.753 where: short stacking energy: -315.253 Base-Backbone interact. energy: -1.028 local terms energy: -337.102424 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -90.661 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -831.358111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.503109 (E_RNA) where: Base-Base interactions energy: -533.848 where: short stacking energy: -235.966 Base-Backbone interact. energy: -1.004 local terms energy: -297.650726 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -820.648568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.648568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.165612 (E_RNA) where: Base-Base interactions energy: -546.022 where: short stacking energy: -229.214 Base-Backbone interact. energy: 0.850 local terms energy: -275.993347 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -784.893346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.893346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.561726 (E_RNA) where: Base-Base interactions energy: -532.377 where: short stacking energy: -230.011 Base-Backbone interact. energy: 1.311 local terms energy: -254.496110 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -682.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.291330 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.842 local terms energy: -263.973790 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1235.511173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.511173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.188621 (E_RNA) where: Base-Base interactions energy: -866.507 where: short stacking energy: -372.324 Base-Backbone interact. energy: -1.794 local terms energy: -367.888028 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -67.439 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -112.936 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1183.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.520816 (E_RNA) where: Base-Base interactions energy: -808.632 where: short stacking energy: -340.511 Base-Backbone interact. energy: 0.286 local terms energy: -375.174796 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -109.375 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1160.751121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.751121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.474130 (E_RNA) where: Base-Base interactions energy: -775.340 where: short stacking energy: -325.398 Base-Backbone interact. energy: 2.280 local terms energy: -388.414149 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -104.654 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1012.876588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.876588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.260311 (E_RNA) where: Base-Base interactions energy: -695.244 where: short stacking energy: -299.263 Base-Backbone interact. energy: 2.434 local terms energy: -321.450855 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1052.001446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.001446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.290345 (E_RNA) where: Base-Base interactions energy: -728.756 where: short stacking energy: -333.142 Base-Backbone interact. energy: -0.284 local terms energy: -324.250274 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1003.797820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.797820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.510270 (E_RNA) where: Base-Base interactions energy: -680.539 where: short stacking energy: -296.961 Base-Backbone interact. energy: -2.075 local terms energy: -321.895910 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -82.773 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -828.547219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.547219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.754185 (E_RNA) where: Base-Base interactions energy: -530.588 where: short stacking energy: -246.135 Base-Backbone interact. energy: 2.996 local terms energy: -302.161462 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -792.932860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.932860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.224069 (E_RNA) where: Base-Base interactions energy: -515.995 where: short stacking energy: -222.253 Base-Backbone interact. energy: -1.989 local terms energy: -276.239832 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -783.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.832058 (E_RNA) where: Base-Base interactions energy: -530.806 where: short stacking energy: -225.313 Base-Backbone interact. energy: 6.053 local terms energy: -259.078088 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -687.113195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.113195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.473694 (E_RNA) where: Base-Base interactions energy: -450.858 where: short stacking energy: -193.261 Base-Backbone interact. energy: 1.709 local terms energy: -239.324712 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1207.691844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.691844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.908860 (E_RNA) where: Base-Base interactions energy: -815.037 where: short stacking energy: -349.291 Base-Backbone interact. energy: -1.731 local terms energy: -391.141315 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -111.468 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1190.041087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.447121 (E_RNA) where: Base-Base interactions energy: -817.352 where: short stacking energy: -353.305 Base-Backbone interact. energy: 1.014 local terms energy: -374.108914 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -109.143 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1156.358546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.358546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.223643 (E_RNA) where: Base-Base interactions energy: -809.647 where: short stacking energy: -345.846 Base-Backbone interact. energy: -0.682 local terms energy: -346.894596 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -105.453 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1038.193607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.193607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.679586 (E_RNA) where: Base-Base interactions energy: -694.568 where: short stacking energy: -319.273 Base-Backbone interact. energy: -0.481 local terms energy: -343.630623 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1029.849071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.849071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.136461 (E_RNA) where: Base-Base interactions energy: -698.711 where: short stacking energy: -302.645 Base-Backbone interact. energy: 2.252 local terms energy: -333.676940 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -71.019 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -968.484390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.484390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.862904 (E_RNA) where: Base-Base interactions energy: -637.062 where: short stacking energy: -280.115 Base-Backbone interact. energy: 2.017 local terms energy: -333.817650 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -841.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.103906 (E_RNA) where: Base-Base interactions energy: -561.761 where: short stacking energy: -248.147 Base-Backbone interact. energy: 1.174 local terms energy: -281.516918 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -828.152825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.152825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.562828 (E_RNA) where: Base-Base interactions energy: -573.506 where: short stacking energy: -233.523 Base-Backbone interact. energy: 0.245 local terms energy: -255.301771 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -719.138476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.138476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.035708 (E_RNA) where: Base-Base interactions energy: -480.700 where: short stacking energy: -211.814 Base-Backbone interact. energy: 3.756 local terms energy: -244.091499 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -733.659765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.659765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.146989 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -208.963 Base-Backbone interact. energy: 5.472 local terms energy: -250.995801 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1220.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.795625 (E_RNA) where: Base-Base interactions energy: -823.955 where: short stacking energy: -350.453 Base-Backbone interact. energy: -0.210 local terms energy: -396.631190 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -73.272 flat angles C4'-P-C4' energy: -85.660 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -119.343 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1183.639269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.639269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.093768 (E_RNA) where: Base-Base interactions energy: -819.244 where: short stacking energy: -339.397 Base-Backbone interact. energy: 0.717 local terms energy: -365.565883 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -68.958 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -99.105 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1191.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.886847 (E_RNA) where: Base-Base interactions energy: -816.377 where: short stacking energy: -350.514 Base-Backbone interact. energy: -1.146 local terms energy: -374.362984 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -82.102 flat angles P-C4'-P energy: -55.391 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1069.725018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.725018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.556830 (E_RNA) where: Base-Base interactions energy: -718.633 where: short stacking energy: -320.151 Base-Backbone interact. energy: 1.973 local terms energy: -353.897150 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1051.937383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.937383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.733180 (E_RNA) where: Base-Base interactions energy: -721.338 where: short stacking energy: -325.850 Base-Backbone interact. energy: -0.333 local terms energy: -331.062483 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -98.952 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -972.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.577871 (E_RNA) where: Base-Base interactions energy: -659.976 where: short stacking energy: -290.353 Base-Backbone interact. energy: -0.818 local terms energy: -312.784006 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -88.300 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -842.216210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.216210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.928048 (E_RNA) where: Base-Base interactions energy: -558.616 where: short stacking energy: -256.122 Base-Backbone interact. energy: -0.606 local terms energy: -283.706062 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -809.857860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.345486 (E_RNA) where: Base-Base interactions energy: -525.532 where: short stacking energy: -226.405 Base-Backbone interact. energy: 0.704 local terms energy: -285.517268 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -763.503236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.199352 (E_RNA) where: Base-Base interactions energy: -498.976 where: short stacking energy: -217.138 Base-Backbone interact. energy: -0.053 local terms energy: -265.169922 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -684.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.352002 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -201.339 Base-Backbone interact. energy: 2.166 local terms energy: -244.867099 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1209.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.816395 (E_RNA) where: Base-Base interactions energy: -819.433 where: short stacking energy: -350.518 Base-Backbone interact. energy: -0.936 local terms energy: -389.447088 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -73.998 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -114.603 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1204.708406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.708406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.510536 (E_RNA) where: Base-Base interactions energy: -811.308 where: short stacking energy: -346.323 Base-Backbone interact. energy: 1.022 local terms energy: -395.224459 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -63.166 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1161.673508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.673508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.153985 (E_RNA) where: Base-Base interactions energy: -776.945 where: short stacking energy: -332.511 Base-Backbone interact. energy: -1.523 local terms energy: -383.685629 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -63.722 tors. eta vs tors. theta energy: -101.972 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1056.985533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.985533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.439908 (E_RNA) where: Base-Base interactions energy: -716.921 where: short stacking energy: -319.077 Base-Backbone interact. energy: -0.214 local terms energy: -340.305227 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1061.376502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.376502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.279089 (E_RNA) where: Base-Base interactions energy: -725.337 where: short stacking energy: -314.397 Base-Backbone interact. energy: -0.322 local terms energy: -336.619495 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -957.700666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.700666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.160200 (E_RNA) where: Base-Base interactions energy: -653.649 where: short stacking energy: -292.418 Base-Backbone interact. energy: -0.693 local terms energy: -303.818373 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -895.375585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.944277 (E_RNA) where: Base-Base interactions energy: -580.939 where: short stacking energy: -247.298 Base-Backbone interact. energy: -1.213 local terms energy: -313.792332 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -793.252631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.252631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.770336 (E_RNA) where: Base-Base interactions energy: -533.269 where: short stacking energy: -225.865 Base-Backbone interact. energy: -0.109 local terms energy: -261.391743 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -744.272526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.272526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.022037 (E_RNA) where: Base-Base interactions energy: -476.673 where: short stacking energy: -203.472 Base-Backbone interact. energy: 3.173 local terms energy: -271.522235 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -673.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.716242 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -187.501 Base-Backbone interact. energy: 0.851 local terms energy: -248.992088 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1216.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.254349 (E_RNA) where: Base-Base interactions energy: -831.652 where: short stacking energy: -366.974 Base-Backbone interact. energy: -2.154 local terms energy: -383.448440 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -76.876 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -116.886 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1198.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.695713 (E_RNA) where: Base-Base interactions energy: -840.153 where: short stacking energy: -334.316 Base-Backbone interact. energy: 1.824 local terms energy: -360.366417 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -102.108 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1112.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.902842 (E_RNA) where: Base-Base interactions energy: -756.869 where: short stacking energy: -330.211 Base-Backbone interact. energy: 1.639 local terms energy: -357.673212 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -77.619 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -92.985 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1057.466568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.466568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.829550 (E_RNA) where: Base-Base interactions energy: -724.024 where: short stacking energy: -300.153 Base-Backbone interact. energy: -0.841 local terms energy: -332.964575 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1084.321489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.321489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.798659 (E_RNA) where: Base-Base interactions energy: -756.880 where: short stacking energy: -329.029 Base-Backbone interact. energy: 1.801 local terms energy: -329.719964 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -975.891077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.891077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.346261 (E_RNA) where: Base-Base interactions energy: -652.655 where: short stacking energy: -290.394 Base-Backbone interact. energy: -0.810 local terms energy: -322.880501 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -858.869674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.869674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.099882 (E_RNA) where: Base-Base interactions energy: -546.460 where: short stacking energy: -250.106 Base-Backbone interact. energy: -1.384 local terms energy: -313.256523 where: bonds (distance) C4'-P energy: -66.591 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -797.561398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.561398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.665929 (E_RNA) where: Base-Base interactions energy: -538.441 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.673 local terms energy: -259.551345 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -694.750174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.750174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.387555 (E_RNA) where: Base-Base interactions energy: -477.325 where: short stacking energy: -185.941 Base-Backbone interact. energy: 0.186 local terms energy: -219.248853 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -650.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.139442 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -183.766 Base-Backbone interact. energy: 0.459 local terms energy: -219.388233 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1217.445860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.445860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.235931 (E_RNA) where: Base-Base interactions energy: -836.325 where: short stacking energy: -357.062 Base-Backbone interact. energy: 2.001 local terms energy: -384.911719 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -51.619 tors. eta vs tors. theta energy: -113.281 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1195.136515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.136515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.312565 (E_RNA) where: Base-Base interactions energy: -809.250 where: short stacking energy: -327.484 Base-Backbone interact. energy: 0.025 local terms energy: -387.087623 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -101.844 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1129.375872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.375872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.897594 (E_RNA) where: Base-Base interactions energy: -777.956 where: short stacking energy: -327.505 Base-Backbone interact. energy: -2.731 local terms energy: -349.210847 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -102.050 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1104.045005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.045005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.483985 (E_RNA) where: Base-Base interactions energy: -736.330 where: short stacking energy: -312.983 Base-Backbone interact. energy: 2.246 local terms energy: -370.400649 where: bonds (distance) C4'-P energy: -75.059 bonds (distance) P-C4' energy: -78.446 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -95.345 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1040.795235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.795235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.541792 (E_RNA) where: Base-Base interactions energy: -691.732 where: short stacking energy: -324.470 Base-Backbone interact. energy: -1.393 local terms energy: -348.416869 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -100.780 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -924.266004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.266004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.192086 (E_RNA) where: Base-Base interactions energy: -619.212 where: short stacking energy: -260.471 Base-Backbone interact. energy: -2.506 local terms energy: -303.473985 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -850.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.960539 (E_RNA) where: Base-Base interactions energy: -568.460 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.708 local terms energy: -281.792255 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -805.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.084861 (E_RNA) where: Base-Base interactions energy: -519.510 where: short stacking energy: -216.555 Base-Backbone interact. energy: -0.773 local terms energy: -286.802095 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -737.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.981525 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -204.933 Base-Backbone interact. energy: 0.188 local terms energy: -267.966552 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -676.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.918327 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -192.260 Base-Backbone interact. energy: -1.564 local terms energy: -248.551583 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1212.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.222066 (E_RNA) where: Base-Base interactions energy: -830.570 where: short stacking energy: -356.721 Base-Backbone interact. energy: -0.626 local terms energy: -383.026454 where: bonds (distance) C4'-P energy: -67.643 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -107.738 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1182.789304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.789304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.072251 (E_RNA) where: Base-Base interactions energy: -799.182 where: short stacking energy: -331.500 Base-Backbone interact. energy: -0.926 local terms energy: -382.964649 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -104.505 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1108.521109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.521109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.015125 (E_RNA) where: Base-Base interactions energy: -764.880 where: short stacking energy: -323.914 Base-Backbone interact. energy: -1.726 local terms energy: -342.409120 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -97.779 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1112.588384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.588384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.012557 (E_RNA) where: Base-Base interactions energy: -743.424 where: short stacking energy: -331.790 Base-Backbone interact. energy: -1.506 local terms energy: -368.082484 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -100.890 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1005.349896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.349896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.997372 (E_RNA) where: Base-Base interactions energy: -689.569 where: short stacking energy: -289.864 Base-Backbone interact. energy: -0.196 local terms energy: -316.231823 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -91.271 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -942.359168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.359168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.927862 (E_RNA) where: Base-Base interactions energy: -618.920 where: short stacking energy: -258.126 Base-Backbone interact. energy: -1.878 local terms energy: -322.129118 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -835.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.320398 (E_RNA) where: Base-Base interactions energy: -566.127 where: short stacking energy: -224.412 Base-Backbone interact. energy: -2.034 local terms energy: -268.159379 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -845.556888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.556888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.086131 (E_RNA) where: Base-Base interactions energy: -562.915 where: short stacking energy: -241.626 Base-Backbone interact. energy: 1.506 local terms energy: -284.677009 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -760.381845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.381845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.328764 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -215.042 Base-Backbone interact. energy: 2.431 local terms energy: -252.048936 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -684.232038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.232038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.403153 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.312 local terms energy: -256.851161 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1223.908437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.908437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.740853 (E_RNA) where: Base-Base interactions energy: -840.724 where: short stacking energy: -355.302 Base-Backbone interact. energy: -1.254 local terms energy: -385.762816 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -117.014 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1177.481864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.481864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.328830 (E_RNA) where: Base-Base interactions energy: -823.001 where: short stacking energy: -341.899 Base-Backbone interact. energy: -1.092 local terms energy: -354.236065 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -100.388 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1125.374346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.374346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.767086 (E_RNA) where: Base-Base interactions energy: -765.441 where: short stacking energy: -344.809 Base-Backbone interact. energy: -0.142 local terms energy: -360.183230 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1122.843397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.843397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.450001 (E_RNA) where: Base-Base interactions energy: -764.481 where: short stacking energy: -326.509 Base-Backbone interact. energy: -1.377 local terms energy: -357.591962 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -104.067 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1023.826379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.826379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.346259 (E_RNA) where: Base-Base interactions energy: -681.170 where: short stacking energy: -316.678 Base-Backbone interact. energy: -2.580 local terms energy: -340.596419 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -96.901 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -951.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.158290 (E_RNA) where: Base-Base interactions energy: -645.234 where: short stacking energy: -286.682 Base-Backbone interact. energy: 0.692 local terms energy: -307.616535 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -835.005439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.005439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.438956 (E_RNA) where: Base-Base interactions energy: -546.694 where: short stacking energy: -237.272 Base-Backbone interact. energy: -1.220 local terms energy: -288.524566 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -828.283556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.283556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.916088 (E_RNA) where: Base-Base interactions energy: -564.606 where: short stacking energy: -232.233 Base-Backbone interact. energy: -1.290 local terms energy: -263.019524 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -779.231511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.231511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.655777 (E_RNA) where: Base-Base interactions energy: -529.365 where: short stacking energy: -231.605 Base-Backbone interact. energy: 10.865 local terms energy: -261.155543 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -718.467048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.467048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.784351 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -193.209 Base-Backbone interact. energy: -1.515 local terms energy: -256.663251 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1225.135462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.135462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.754354 (E_RNA) where: Base-Base interactions energy: -829.609 where: short stacking energy: -351.402 Base-Backbone interact. energy: -2.078 local terms energy: -394.067134 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -83.340 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -112.512 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1188.134361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.134361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.875673 (E_RNA) where: Base-Base interactions energy: -815.825 where: short stacking energy: -341.534 Base-Backbone interact. energy: -1.180 local terms energy: -371.870802 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -79.488 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -104.147 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1140.739505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.739505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.145422 (E_RNA) where: Base-Base interactions energy: -765.799 where: short stacking energy: -337.726 Base-Backbone interact. energy: 0.486 local terms energy: -376.832619 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -58.258 tors. eta vs tors. theta energy: -100.423 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1050.237505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.237505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.275660 (E_RNA) where: Base-Base interactions energy: -695.241 where: short stacking energy: -296.409 Base-Backbone interact. energy: -1.652 local terms energy: -354.382889 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -77.981 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1035.137786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.137786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.714638 (E_RNA) where: Base-Base interactions energy: -724.769 where: short stacking energy: -305.566 Base-Backbone interact. energy: 0.445 local terms energy: -311.390538 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -944.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.544051 (E_RNA) where: Base-Base interactions energy: -634.027 where: short stacking energy: -282.261 Base-Backbone interact. energy: -0.380 local terms energy: -314.136666 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -855.990086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.990086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.674983 (E_RNA) where: Base-Base interactions energy: -568.875 where: short stacking energy: -237.187 Base-Backbone interact. energy: -1.746 local terms energy: -286.053659 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -807.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.186503 (E_RNA) where: Base-Base interactions energy: -551.207 where: short stacking energy: -231.500 Base-Backbone interact. energy: 0.416 local terms energy: -257.395407 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -769.336727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.708249 (E_RNA) where: Base-Base interactions energy: -519.435 where: short stacking energy: -211.789 Base-Backbone interact. energy: 3.446 local terms energy: -253.719868 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -651.304906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.304906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.429759 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -173.084 Base-Backbone interact. energy: 0.864 local terms energy: -248.490023 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1229.950027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.950027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.343708 (E_RNA) where: Base-Base interactions energy: -849.010 where: short stacking energy: -365.669 Base-Backbone interact. energy: -0.192 local terms energy: -381.141770 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1190.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.157660 (E_RNA) where: Base-Base interactions energy: -831.134 where: short stacking energy: -332.980 Base-Backbone interact. energy: -3.413 local terms energy: -356.610013 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1158.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.769877 (E_RNA) where: Base-Base interactions energy: -791.996 where: short stacking energy: -341.004 Base-Backbone interact. energy: -1.336 local terms energy: -365.437644 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -113.102 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1097.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.015122 (E_RNA) where: Base-Base interactions energy: -729.214 where: short stacking energy: -319.396 Base-Backbone interact. energy: -1.341 local terms energy: -367.459612 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -113.809 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1059.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.789752 (E_RNA) where: Base-Base interactions energy: -702.119 where: short stacking energy: -317.417 Base-Backbone interact. energy: -2.001 local terms energy: -356.669930 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -995.440252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.440252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.251694 (E_RNA) where: Base-Base interactions energy: -657.381 where: short stacking energy: -285.679 Base-Backbone interact. energy: -1.079 local terms energy: -337.790893 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -91.206 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -801.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.482074 (E_RNA) where: Base-Base interactions energy: -523.471 where: short stacking energy: -224.267 Base-Backbone interact. energy: 0.495 local terms energy: -279.506025 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -804.571645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.571645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.123183 (E_RNA) where: Base-Base interactions energy: -535.429 where: short stacking energy: -236.261 Base-Backbone interact. energy: -1.209 local terms energy: -272.485127 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -58.004 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -767.298002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.298002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.582867 (E_RNA) where: Base-Base interactions energy: -501.391 where: short stacking energy: -204.874 Base-Backbone interact. energy: -2.243 local terms energy: -266.948660 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -677.711477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.758157 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -166.049 Base-Backbone interact. energy: 0.177 local terms energy: -250.340671 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1222.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.339076 (E_RNA) where: Base-Base interactions energy: -847.216 where: short stacking energy: -363.791 Base-Backbone interact. energy: -0.875 local terms energy: -374.248227 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -79.416 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1199.084605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.084605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.758218 (E_RNA) where: Base-Base interactions energy: -830.910 where: short stacking energy: -341.615 Base-Backbone interact. energy: -0.173 local terms energy: -368.674861 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1164.304207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.304207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.110805 (E_RNA) where: Base-Base interactions energy: -806.701 where: short stacking energy: -342.111 Base-Backbone interact. energy: -0.452 local terms energy: -357.957784 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -110.664 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1077.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.260638 (E_RNA) where: Base-Base interactions energy: -731.505 where: short stacking energy: -315.226 Base-Backbone interact. energy: -0.535 local terms energy: -346.221278 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -103.524 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -994.459191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.459191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.074158 (E_RNA) where: Base-Base interactions energy: -675.214 where: short stacking energy: -295.890 Base-Backbone interact. energy: -0.750 local terms energy: -319.110328 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -962.379232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.379232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.172914 (E_RNA) where: Base-Base interactions energy: -632.142 where: short stacking energy: -266.065 Base-Backbone interact. energy: -0.506 local terms energy: -330.524393 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -815.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982768 (E_RNA) where: Base-Base interactions energy: -520.173 where: short stacking energy: -221.489 Base-Backbone interact. energy: -1.233 local terms energy: -296.576493 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -816.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.584819 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -222.664 Base-Backbone interact. energy: 2.773 local terms energy: -259.489255 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -790.924259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.924259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.757599 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -226.948 Base-Backbone interact. energy: -0.814 local terms energy: -271.334460 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -687.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385560 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -205.256 Base-Backbone interact. energy: 1.702 local terms energy: -256.990526 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1229.114875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.114875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.568564 (E_RNA) where: Base-Base interactions energy: -841.687 where: short stacking energy: -362.949 Base-Backbone interact. energy: -0.338 local terms energy: -387.544004 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -82.724 flat angles P-C4'-P energy: -61.451 tors. eta vs tors. theta energy: -110.914 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1181.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.857708 (E_RNA) where: Base-Base interactions energy: -812.327 where: short stacking energy: -353.612 Base-Backbone interact. energy: -0.203 local terms energy: -369.327718 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -110.449 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1138.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.693422 (E_RNA) where: Base-Base interactions energy: -791.344 where: short stacking energy: -333.240 Base-Backbone interact. energy: -0.588 local terms energy: -347.760666 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -98.271 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1094.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.904800 (E_RNA) where: Base-Base interactions energy: -734.156 where: short stacking energy: -337.216 Base-Backbone interact. energy: -0.219 local terms energy: -360.529605 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -111.214 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -983.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.927768 (E_RNA) where: Base-Base interactions energy: -664.769 where: short stacking energy: -291.049 Base-Backbone interact. energy: -3.271 local terms energy: -316.887539 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -960.421959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.421959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.276660 (E_RNA) where: Base-Base interactions energy: -658.598 where: short stacking energy: -285.255 Base-Backbone interact. energy: 0.890 local terms energy: -303.568435 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -847.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.473614 (E_RNA) where: Base-Base interactions energy: -547.755 where: short stacking energy: -219.281 Base-Backbone interact. energy: -1.053 local terms energy: -298.665258 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -831.735956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.735956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.802403 (E_RNA) where: Base-Base interactions energy: -549.919 where: short stacking energy: -219.619 Base-Backbone interact. energy: 2.297 local terms energy: -285.180241 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -783.153211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.153211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.562071 (E_RNA) where: Base-Base interactions energy: -506.303 where: short stacking energy: -212.226 Base-Backbone interact. energy: -0.233 local terms energy: -277.026012 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -668.367198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.367198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.726291 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -195.371 Base-Backbone interact. energy: 0.621 local terms energy: -242.104519 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1221.659203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.659203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.631850 (E_RNA) where: Base-Base interactions energy: -834.353 where: short stacking energy: -358.671 Base-Backbone interact. energy: -0.633 local terms energy: -387.645437 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -83.571 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -107.808 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1181.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.795467 (E_RNA) where: Base-Base interactions energy: -799.302 where: short stacking energy: -335.572 Base-Backbone interact. energy: -1.649 local terms energy: -380.844913 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -55.477 tors. eta vs tors. theta energy: -110.840 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1175.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.482638 (E_RNA) where: Base-Base interactions energy: -824.657 where: short stacking energy: -352.504 Base-Backbone interact. energy: -2.765 local terms energy: -349.061245 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -103.948 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1076.838195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.838195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.618030 (E_RNA) where: Base-Base interactions energy: -718.907 where: short stacking energy: -322.992 Base-Backbone interact. energy: -0.786 local terms energy: -357.925332 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -104.521 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1014.299750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.299750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.685285 (E_RNA) where: Base-Base interactions energy: -667.555 where: short stacking energy: -291.703 Base-Backbone interact. energy: -0.455 local terms energy: -347.675356 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -91.166 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -988.473499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.473499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.105625 (E_RNA) where: Base-Base interactions energy: -664.355 where: short stacking energy: -290.250 Base-Backbone interact. energy: 1.281 local terms energy: -327.031972 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -868.827013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.827013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.501507 (E_RNA) where: Base-Base interactions energy: -570.321 where: short stacking energy: -267.342 Base-Backbone interact. energy: 1.429 local terms energy: -300.609985 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -824.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.455254 (E_RNA) where: Base-Base interactions energy: -538.736 where: short stacking energy: -220.212 Base-Backbone interact. energy: 0.058 local terms energy: -286.776601 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -788.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.604632 (E_RNA) where: Base-Base interactions energy: -522.651 where: short stacking energy: -229.023 Base-Backbone interact. energy: -0.532 local terms energy: -265.421210 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -696.960535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.960535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.790422 (E_RNA) where: Base-Base interactions energy: -470.265 where: short stacking energy: -198.095 Base-Backbone interact. energy: -0.073 local terms energy: -230.452298 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1218.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.691172 (E_RNA) where: Base-Base interactions energy: -830.215 where: short stacking energy: -364.909 Base-Backbone interact. energy: -1.270 local terms energy: -388.205907 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1180.475186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.475186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.004343 (E_RNA) where: Base-Base interactions energy: -821.593 where: short stacking energy: -347.417 Base-Backbone interact. energy: -1.256 local terms energy: -358.155214 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1171.361279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.361279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.946814 (E_RNA) where: Base-Base interactions energy: -791.473 where: short stacking energy: -340.054 Base-Backbone interact. energy: -0.087 local terms energy: -380.387060 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -85.132 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -111.148 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1065.063911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.063911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.609620 (E_RNA) where: Base-Base interactions energy: -723.976 where: short stacking energy: -303.299 Base-Backbone interact. energy: -3.947 local terms energy: -337.686541 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1035.952511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.952511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.522877 (E_RNA) where: Base-Base interactions energy: -685.688 where: short stacking energy: -297.493 Base-Backbone interact. energy: -1.604 local terms energy: -349.231638 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -90.554 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -979.792449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.792449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.204045 (E_RNA) where: Base-Base interactions energy: -673.059 where: short stacking energy: -292.948 Base-Backbone interact. energy: 1.218 local terms energy: -308.363110 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -845.916312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.548659 (E_RNA) where: Base-Base interactions energy: -545.703 where: short stacking energy: -242.595 Base-Backbone interact. energy: -1.341 local terms energy: -299.505001 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -818.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.730935 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -226.891 Base-Backbone interact. energy: -1.104 local terms energy: -287.909480 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -759.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.763463 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -204.908 Base-Backbone interact. energy: 1.664 local terms energy: -265.448313 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -700.922875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.922875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.305950 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -195.962 Base-Backbone interact. energy: 0.485 local terms energy: -239.297769 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1226.658148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.658148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.920650 (E_RNA) where: Base-Base interactions energy: -843.466 where: short stacking energy: -346.396 Base-Backbone interact. energy: 0.804 local terms energy: -384.259116 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1185.867005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.867005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.276231 (E_RNA) where: Base-Base interactions energy: -826.952 where: short stacking energy: -361.331 Base-Backbone interact. energy: -0.865 local terms energy: -358.460078 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1173.314235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.314235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.946209 (E_RNA) where: Base-Base interactions energy: -819.344 where: short stacking energy: -332.481 Base-Backbone interact. energy: 3.223 local terms energy: -357.825928 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1062.280078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.543555 (E_RNA) where: Base-Base interactions energy: -713.952 where: short stacking energy: -320.136 Base-Backbone interact. energy: -1.183 local terms energy: -347.408805 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -99.794 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -987.972342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.972342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.885329 (E_RNA) where: Base-Base interactions energy: -644.621 where: short stacking energy: -261.684 Base-Backbone interact. energy: -0.547 local terms energy: -343.717661 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -73.958 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -973.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.227174 (E_RNA) where: Base-Base interactions energy: -646.465 where: short stacking energy: -278.189 Base-Backbone interact. energy: -1.302 local terms energy: -326.460084 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -843.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.507660 (E_RNA) where: Base-Base interactions energy: -551.474 where: short stacking energy: -226.347 Base-Backbone interact. energy: -1.117 local terms energy: -290.916726 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -841.293468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.293468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.450856 (E_RNA) where: Base-Base interactions energy: -559.637 where: short stacking energy: -231.494 Base-Backbone interact. energy: 0.381 local terms energy: -283.195348 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -795.650268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.650268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908261 (E_RNA) where: Base-Base interactions energy: -530.195 where: short stacking energy: -213.059 Base-Backbone interact. energy: -2.229 local terms energy: -263.483750 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -682.668979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.668979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.964281 (E_RNA) where: Base-Base interactions energy: -456.895 where: short stacking energy: -191.245 Base-Backbone interact. energy: 0.625 local terms energy: -227.694344 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1242.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.600435 (E_RNA) where: Base-Base interactions energy: -830.015 where: short stacking energy: -355.998 Base-Backbone interact. energy: -1.222 local terms energy: -411.363021 where: bonds (distance) C4'-P energy: -73.935 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -84.834 flat angles P-C4'-P energy: -59.253 tors. eta vs tors. theta energy: -118.968 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1187.829462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.829462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.481199 (E_RNA) where: Base-Base interactions energy: -823.665 where: short stacking energy: -365.970 Base-Backbone interact. energy: -0.897 local terms energy: -363.919487 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -104.534 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1171.225735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.225735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.057736 (E_RNA) where: Base-Base interactions energy: -808.753 where: short stacking energy: -322.011 Base-Backbone interact. energy: 5.440 local terms energy: -370.744243 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1074.130277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.130277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.535862 (E_RNA) where: Base-Base interactions energy: -738.275 where: short stacking energy: -338.152 Base-Backbone interact. energy: -0.663 local terms energy: -336.597642 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1023.997916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.997916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.740787 (E_RNA) where: Base-Base interactions energy: -676.262 where: short stacking energy: -303.397 Base-Backbone interact. energy: -1.216 local terms energy: -347.262259 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -72.317 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -89.821 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -987.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.885390 (E_RNA) where: Base-Base interactions energy: -653.104 where: short stacking energy: -276.028 Base-Backbone interact. energy: -0.364 local terms energy: -335.418208 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -81.898 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -877.709561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.709561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.006141 (E_RNA) where: Base-Base interactions energy: -581.117 where: short stacking energy: -259.409 Base-Backbone interact. energy: 0.173 local terms energy: -299.062006 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -803.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.866728 (E_RNA) where: Base-Base interactions energy: -520.633 where: short stacking energy: -228.704 Base-Backbone interact. energy: -0.530 local terms energy: -282.703910 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -800.974869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.974869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818434 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -236.945 Base-Backbone interact. energy: -2.865 local terms energy: -261.915780 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -669.415449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.415449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.052270 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -188.628 Base-Backbone interact. energy: -2.040 local terms energy: -242.128570 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1250.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.324435 (E_RNA) where: Base-Base interactions energy: -865.025 where: short stacking energy: -379.954 Base-Backbone interact. energy: 0.550 local terms energy: -386.849585 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1183.005825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.005825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.245762 (E_RNA) where: Base-Base interactions energy: -822.756 where: short stacking energy: -354.666 Base-Backbone interact. energy: 1.163 local terms energy: -361.652948 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1179.249113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.249113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.399349 (E_RNA) where: Base-Base interactions energy: -803.080 where: short stacking energy: -350.688 Base-Backbone interact. energy: -0.921 local terms energy: -376.398885 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1047.153050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.153050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.548247 (E_RNA) where: Base-Base interactions energy: -700.954 where: short stacking energy: -309.709 Base-Backbone interact. energy: 1.581 local terms energy: -348.174722 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -983.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.565476 (E_RNA) where: Base-Base interactions energy: -666.383 where: short stacking energy: -298.952 Base-Backbone interact. energy: -0.792 local terms energy: -317.391199 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1036.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.080743 (E_RNA) where: Base-Base interactions energy: -702.100 where: short stacking energy: -303.817 Base-Backbone interact. energy: -0.135 local terms energy: -335.845554 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -89.403 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -819.848356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.848356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.378146 (E_RNA) where: Base-Base interactions energy: -526.024 where: short stacking energy: -211.958 Base-Backbone interact. energy: -2.103 local terms energy: -293.250473 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -830.614925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.614925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.258418 (E_RNA) where: Base-Base interactions energy: -553.733 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.891 local terms energy: -278.635038 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -792.137026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.137026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.004285 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.527 local terms energy: -238.227867 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -670.172246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.172246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.701843 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -189.944 Base-Backbone interact. energy: 0.228 local terms energy: -261.080827 where: bonds (distance) C4'-P energy: -63.772 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1228.169239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.169239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.631227 (E_RNA) where: Base-Base interactions energy: -846.544 where: short stacking energy: -373.319 Base-Backbone interact. energy: -1.143 local terms energy: -380.944697 where: bonds (distance) C4'-P energy: -76.807 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -84.581 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -103.806 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1189.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.326563 (E_RNA) where: Base-Base interactions energy: -812.544 where: short stacking energy: -355.067 Base-Backbone interact. energy: -0.579 local terms energy: -377.203126 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1129.858064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.858064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.319412 (E_RNA) where: Base-Base interactions energy: -776.452 where: short stacking energy: -339.080 Base-Backbone interact. energy: -0.089 local terms energy: -357.778941 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -98.489 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1079.871052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.871052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.332198 (E_RNA) where: Base-Base interactions energy: -721.028 where: short stacking energy: -302.450 Base-Backbone interact. energy: -0.848 local terms energy: -358.456221 where: bonds (distance) C4'-P energy: -74.916 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -92.747 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -981.596356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.596356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.346496 (E_RNA) where: Base-Base interactions energy: -662.548 where: short stacking energy: -286.085 Base-Backbone interact. energy: -1.208 local terms energy: -318.590576 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1010.857278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.857278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.377272 (E_RNA) where: Base-Base interactions energy: -691.395 where: short stacking energy: -297.483 Base-Backbone interact. energy: -1.437 local terms energy: -318.545264 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -836.634186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.634186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.753913 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -246.009 Base-Backbone interact. energy: -1.137 local terms energy: -291.089132 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -803.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.661577 (E_RNA) where: Base-Base interactions energy: -511.675 where: short stacking energy: -212.549 Base-Backbone interact. energy: 0.379 local terms energy: -293.365690 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -768.426440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.426440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.659701 (E_RNA) where: Base-Base interactions energy: -494.751 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.114 local terms energy: -273.794581 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -671.739312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.573771 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -195.770 Base-Backbone interact. energy: -1.302 local terms energy: -231.129540 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1217.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.582291 (E_RNA) where: Base-Base interactions energy: -845.522 where: short stacking energy: -357.293 Base-Backbone interact. energy: -0.442 local terms energy: -371.618009 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1195.502364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.502364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.996091 (E_RNA) where: Base-Base interactions energy: -811.203 where: short stacking energy: -350.501 Base-Backbone interact. energy: -0.417 local terms energy: -385.376125 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -109.026 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1168.971897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.971897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.588940 (E_RNA) where: Base-Base interactions energy: -803.845 where: short stacking energy: -351.262 Base-Backbone interact. energy: -1.748 local terms energy: -363.995181 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -106.281 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1094.698719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.698719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.337057 (E_RNA) where: Base-Base interactions energy: -726.413 where: short stacking energy: -330.307 Base-Backbone interact. energy: -1.133 local terms energy: -367.791161 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -106.876 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1003.283249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.283249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.730012 (E_RNA) where: Base-Base interactions energy: -692.581 where: short stacking energy: -306.608 Base-Backbone interact. energy: -0.665 local terms energy: -310.483297 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -85.054 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -956.569897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.569897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.286365 (E_RNA) where: Base-Base interactions energy: -656.069 where: short stacking energy: -281.253 Base-Backbone interact. energy: 0.173 local terms energy: -301.390691 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -839.305975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.305975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.195956 (E_RNA) where: Base-Base interactions energy: -549.778 where: short stacking energy: -241.968 Base-Backbone interact. energy: -0.985 local terms energy: -289.432974 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -807.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.906821 (E_RNA) where: Base-Base interactions energy: -524.802 where: short stacking energy: -220.910 Base-Backbone interact. energy: -0.243 local terms energy: -283.862248 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -709.097682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.097682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.648409 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -184.778 Base-Backbone interact. energy: 0.450 local terms energy: -276.649774 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -760.469436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.469436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.505455 (E_RNA) where: Base-Base interactions energy: -491.926 where: short stacking energy: -209.122 Base-Backbone interact. energy: -0.854 local terms energy: -268.725801 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1206.429684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.716216 (E_RNA) where: Base-Base interactions energy: -831.872 where: short stacking energy: -351.412 Base-Backbone interact. energy: -0.523 local terms energy: -374.321198 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -109.958 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1200.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.705626 (E_RNA) where: Base-Base interactions energy: -817.687 where: short stacking energy: -348.036 Base-Backbone interact. energy: -0.993 local terms energy: -382.025461 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1143.784286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.784286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.277961 (E_RNA) where: Base-Base interactions energy: -778.866 where: short stacking energy: -313.830 Base-Backbone interact. energy: -0.937 local terms energy: -364.474776 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -54.807 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1078.060655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.060655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.235874 (E_RNA) where: Base-Base interactions energy: -741.867 where: short stacking energy: -300.062 Base-Backbone interact. energy: 0.403 local terms energy: -336.771979 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -96.307 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1058.641899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.641899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.791791 (E_RNA) where: Base-Base interactions energy: -720.742 where: short stacking energy: -304.841 Base-Backbone interact. energy: 0.839 local terms energy: -339.888784 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -966.160126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.160126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.131543 (E_RNA) where: Base-Base interactions energy: -651.173 where: short stacking energy: -269.603 Base-Backbone interact. energy: -0.805 local terms energy: -315.154217 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -862.198055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.628246 (E_RNA) where: Base-Base interactions energy: -587.567 where: short stacking energy: -240.201 Base-Backbone interact. energy: -2.937 local terms energy: -275.124061 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -846.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.387884 (E_RNA) where: Base-Base interactions energy: -557.320 where: short stacking energy: -232.302 Base-Backbone interact. energy: 4.541 local terms energy: -294.609076 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -699.623341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.623341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.410416 (E_RNA) where: Base-Base interactions energy: -450.811 where: short stacking energy: -191.838 Base-Backbone interact. energy: -0.485 local terms energy: -249.114395 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -726.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.859698 (E_RNA) where: Base-Base interactions energy: -483.316 where: short stacking energy: -210.069 Base-Backbone interact. energy: -0.735 local terms energy: -243.808679 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1219.622043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.622043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.810780 (E_RNA) where: Base-Base interactions energy: -839.317 where: short stacking energy: -363.984 Base-Backbone interact. energy: -0.640 local terms energy: -379.854069 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -108.952 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1199.825735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.825735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.012419 (E_RNA) where: Base-Base interactions energy: -803.325 where: short stacking energy: -360.745 Base-Backbone interact. energy: -1.069 local terms energy: -395.617558 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -111.342 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1149.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.204380 (E_RNA) where: Base-Base interactions energy: -783.334 where: short stacking energy: -309.904 Base-Backbone interact. energy: -1.207 local terms energy: -365.663523 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -83.577 flat angles P-C4'-P energy: -51.005 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1072.622323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.782784 (E_RNA) where: Base-Base interactions energy: -726.117 where: short stacking energy: -316.688 Base-Backbone interact. energy: -1.687 local terms energy: -344.978327 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1032.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.434653 (E_RNA) where: Base-Base interactions energy: -715.165 where: short stacking energy: -299.783 Base-Backbone interact. energy: 0.539 local terms energy: -318.808097 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1032.630834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.630834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.919724 (E_RNA) where: Base-Base interactions energy: -712.879 where: short stacking energy: -296.981 Base-Backbone interact. energy: 0.860 local terms energy: -320.900190 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -868.988872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.416514 (E_RNA) where: Base-Base interactions energy: -585.430 where: short stacking energy: -242.440 Base-Backbone interact. energy: -1.132 local terms energy: -283.854516 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -824.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.154198 (E_RNA) where: Base-Base interactions energy: -536.556 where: short stacking energy: -235.008 Base-Backbone interact. energy: -0.942 local terms energy: -287.656680 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -743.859533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.772505 (E_RNA) where: Base-Base interactions energy: -495.267 where: short stacking energy: -209.234 Base-Backbone interact. energy: -1.485 local terms energy: -248.020271 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -687.933968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.933968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.710082 (E_RNA) where: Base-Base interactions energy: -456.530 where: short stacking energy: -196.814 Base-Backbone interact. energy: 0.587 local terms energy: -235.767162 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1215.671894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.750541 (E_RNA) where: Base-Base interactions energy: -832.398 where: short stacking energy: -366.271 Base-Backbone interact. energy: 1.004 local terms energy: -384.356447 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -109.441 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1199.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.449970 (E_RNA) where: Base-Base interactions energy: -829.839 where: short stacking energy: -365.623 Base-Backbone interact. energy: -0.745 local terms energy: -368.866786 where: bonds (distance) C4'-P energy: -75.300 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -110.978 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1162.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.791469 (E_RNA) where: Base-Base interactions energy: -788.109 where: short stacking energy: -340.734 Base-Backbone interact. energy: -1.368 local terms energy: -373.314219 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -106.455 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1064.954617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.954617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.395606 (E_RNA) where: Base-Base interactions energy: -717.167 where: short stacking energy: -318.985 Base-Backbone interact. energy: -1.996 local terms energy: -346.232114 where: bonds (distance) C4'-P energy: -73.635 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -93.452 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1067.820219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.820219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.987797 (E_RNA) where: Base-Base interactions energy: -727.676 where: short stacking energy: -313.346 Base-Backbone interact. energy: -1.298 local terms energy: -339.013817 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -972.669323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.669323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.836618 (E_RNA) where: Base-Base interactions energy: -673.926 where: short stacking energy: -284.988 Base-Backbone interact. energy: 0.483 local terms energy: -300.393428 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -90.455 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -897.307406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.307406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.160409 (E_RNA) where: Base-Base interactions energy: -583.566 where: short stacking energy: -236.804 Base-Backbone interact. energy: 0.027 local terms energy: -314.621750 where: bonds (distance) C4'-P energy: -64.718 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -789.873655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.873655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.501440 (E_RNA) where: Base-Base interactions energy: -526.226 where: short stacking energy: -210.406 Base-Backbone interact. energy: -0.287 local terms energy: -265.988121 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -789.607670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.505894 (E_RNA) where: Base-Base interactions energy: -524.882 where: short stacking energy: -239.651 Base-Backbone interact. energy: -0.147 local terms energy: -266.476595 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -692.845100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.845100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.509366 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -194.184 Base-Backbone interact. energy: -1.142 local terms energy: -246.174359 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1228.410306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.410306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.717137 (E_RNA) where: Base-Base interactions energy: -833.407 where: short stacking energy: -354.762 Base-Backbone interact. energy: -0.356 local terms energy: -394.954364 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -112.622 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1195.930321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.930321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.131779 (E_RNA) where: Base-Base interactions energy: -814.149 where: short stacking energy: -353.522 Base-Backbone interact. energy: 0.193 local terms energy: -382.175443 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -116.032 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1163.898597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.898597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.109793 (E_RNA) where: Base-Base interactions energy: -806.850 where: short stacking energy: -340.849 Base-Backbone interact. energy: -1.588 local terms energy: -355.671709 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -111.001 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1066.891397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.891397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.962986 (E_RNA) where: Base-Base interactions energy: -727.352 where: short stacking energy: -319.743 Base-Backbone interact. energy: -0.925 local terms energy: -339.686014 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -79.255 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1061.483155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.483155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.265841 (E_RNA) where: Base-Base interactions energy: -720.989 where: short stacking energy: -321.866 Base-Backbone interact. energy: 3.027 local terms energy: -344.303808 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -98.255 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -969.600544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.600544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.421530 (E_RNA) where: Base-Base interactions energy: -646.780 where: short stacking energy: -276.953 Base-Backbone interact. energy: -0.324 local terms energy: -323.317320 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -911.113564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.495718 (E_RNA) where: Base-Base interactions energy: -600.660 where: short stacking energy: -255.486 Base-Backbone interact. energy: 0.427 local terms energy: -311.262821 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -784.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.840118 (E_RNA) where: Base-Base interactions energy: -528.514 where: short stacking energy: -232.950 Base-Backbone interact. energy: 4.685 local terms energy: -262.011034 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -708.213903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.348324 (E_RNA) where: Base-Base interactions energy: -449.335 where: short stacking energy: -204.515 Base-Backbone interact. energy: -0.279 local terms energy: -259.734800 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -751.851039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.851039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.592412 (E_RNA) where: Base-Base interactions energy: -508.497 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.160 local terms energy: -243.935895 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1225.733105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.733105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.966893 (E_RNA) where: Base-Base interactions energy: -840.697 where: short stacking energy: -354.449 Base-Backbone interact. energy: -0.690 local terms energy: -385.579456 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -58.368 tors. eta vs tors. theta energy: -112.314 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1203.378487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.378487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.535997 (E_RNA) where: Base-Base interactions energy: -827.870 where: short stacking energy: -358.259 Base-Backbone interact. energy: -1.998 local terms energy: -373.668079 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -115.579 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1141.315809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.315809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.342668 (E_RNA) where: Base-Base interactions energy: -790.516 where: short stacking energy: -333.792 Base-Backbone interact. energy: -1.004 local terms energy: -350.823330 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -104.393 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1037.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.560299 (E_RNA) where: Base-Base interactions energy: -701.237 where: short stacking energy: -295.537 Base-Backbone interact. energy: -1.204 local terms energy: -336.118734 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1062.656357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.656357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.979921 (E_RNA) where: Base-Base interactions energy: -719.619 where: short stacking energy: -315.445 Base-Backbone interact. energy: -1.303 local terms energy: -342.056951 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -962.874943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.743759 (E_RNA) where: Base-Base interactions energy: -659.704 where: short stacking energy: -287.014 Base-Backbone interact. energy: -0.328 local terms energy: -303.712294 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -930.511554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.511554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.132675 (E_RNA) where: Base-Base interactions energy: -622.961 where: short stacking energy: -257.974 Base-Backbone interact. energy: -1.308 local terms energy: -306.862925 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -801.675441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.675441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.585622 (E_RNA) where: Base-Base interactions energy: -523.276 where: short stacking energy: -228.768 Base-Backbone interact. energy: -1.752 local terms energy: -277.557764 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -714.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.443891 (E_RNA) where: Base-Base interactions energy: -459.728 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.947 local terms energy: -254.769608 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -757.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.530616 (E_RNA) where: Base-Base interactions energy: -519.268 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.865 local terms energy: -238.398023 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1226.777070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.777070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.742962 (E_RNA) where: Base-Base interactions energy: -844.209 where: short stacking energy: -364.745 Base-Backbone interact. energy: -2.182 local terms energy: -381.351744 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -75.597 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -115.674 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1204.773861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.773861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.377606 (E_RNA) where: Base-Base interactions energy: -820.803 where: short stacking energy: -354.061 Base-Backbone interact. energy: -1.279 local terms energy: -383.296087 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -84.369 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -112.804 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1181.858837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.858837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.330748 (E_RNA) where: Base-Base interactions energy: -817.222 where: short stacking energy: -351.079 Base-Backbone interact. energy: -0.327 local terms energy: -364.781649 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -115.004 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1076.127622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.127622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.972545 (E_RNA) where: Base-Base interactions energy: -748.730 where: short stacking energy: -326.057 Base-Backbone interact. energy: 2.749 local terms energy: -330.990915 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1092.153322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.153322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.592081 (E_RNA) where: Base-Base interactions energy: -744.841 where: short stacking energy: -320.884 Base-Backbone interact. energy: -1.023 local terms energy: -346.728638 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -78.200 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -950.551497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.551497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.491177 (E_RNA) where: Base-Base interactions energy: -628.841 where: short stacking energy: -283.312 Base-Backbone interact. energy: -2.427 local terms energy: -320.222308 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -939.825908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.825908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.510764 (E_RNA) where: Base-Base interactions energy: -625.896 where: short stacking energy: -288.952 Base-Backbone interact. energy: -1.352 local terms energy: -313.262576 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -794.619623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.619623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.471182 (E_RNA) where: Base-Base interactions energy: -519.596 where: short stacking energy: -229.924 Base-Backbone interact. energy: -1.072 local terms energy: -274.802950 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -770.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.735047 (E_RNA) where: Base-Base interactions energy: -517.158 where: short stacking energy: -201.261 Base-Backbone interact. energy: 0.737 local terms energy: -254.313948 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -714.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.072754 (E_RNA) where: Base-Base interactions energy: -460.602 where: short stacking energy: -219.428 Base-Backbone interact. energy: 5.592 local terms energy: -260.062413 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1220.246065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.246065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.957883 (E_RNA) where: Base-Base interactions energy: -843.197 where: short stacking energy: -371.320 Base-Backbone interact. energy: -1.112 local terms energy: -376.648501 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1187.089588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.617523 (E_RNA) where: Base-Base interactions energy: -808.887 where: short stacking energy: -350.400 Base-Backbone interact. energy: -1.901 local terms energy: -377.829969 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -112.865 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1173.586507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.586507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.012299 (E_RNA) where: Base-Base interactions energy: -798.327 where: short stacking energy: -361.125 Base-Backbone interact. energy: 0.318 local terms energy: -376.003363 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -108.430 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1101.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.371072 (E_RNA) where: Base-Base interactions energy: -731.244 where: short stacking energy: -307.718 Base-Backbone interact. energy: 2.801 local terms energy: -372.928074 where: bonds (distance) C4'-P energy: -69.290 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -100.605 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1034.016032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.016032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.029626 (E_RNA) where: Base-Base interactions energy: -704.941 where: short stacking energy: -299.680 Base-Backbone interact. energy: -1.461 local terms energy: -328.628072 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -94.025 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -963.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.313374 (E_RNA) where: Base-Base interactions energy: -645.132 where: short stacking energy: -287.252 Base-Backbone interact. energy: 0.870 local terms energy: -320.051233 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -927.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.985791 (E_RNA) where: Base-Base interactions energy: -631.511 where: short stacking energy: -264.651 Base-Backbone interact. energy: -0.194 local terms energy: -296.280809 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -792.207618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.207618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.525346 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -215.319 Base-Backbone interact. energy: -1.272 local terms energy: -268.776771 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -759.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.838310 (E_RNA) where: Base-Base interactions energy: -511.288 where: short stacking energy: -205.965 Base-Backbone interact. energy: 0.641 local terms energy: -250.191564 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -681.537095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.060040 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.900 local terms energy: -234.049833 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1218.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.090785 (E_RNA) where: Base-Base interactions energy: -839.787 where: short stacking energy: -335.625 Base-Backbone interact. energy: -0.674 local terms energy: -379.629616 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1189.345049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.345049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.627222 (E_RNA) where: Base-Base interactions energy: -817.650 where: short stacking energy: -340.078 Base-Backbone interact. energy: -1.171 local terms energy: -370.805839 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1131.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.882217 (E_RNA) where: Base-Base interactions energy: -776.555 where: short stacking energy: -317.430 Base-Backbone interact. energy: -0.218 local terms energy: -355.109487 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -70.697 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -101.767 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1116.949205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.949205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.218182 (E_RNA) where: Base-Base interactions energy: -766.779 where: short stacking energy: -329.455 Base-Backbone interact. energy: -1.359 local terms energy: -349.080932 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -106.817 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1077.491660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.491660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.249259 (E_RNA) where: Base-Base interactions energy: -727.834 where: short stacking energy: -315.041 Base-Backbone interact. energy: -0.329 local terms energy: -350.086268 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -104.009 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1023.611731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.611731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.190858 (E_RNA) where: Base-Base interactions energy: -670.943 where: short stacking energy: -290.837 Base-Backbone interact. energy: -2.304 local terms energy: -350.943699 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -926.213361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.213361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.295171 (E_RNA) where: Base-Base interactions energy: -614.386 where: short stacking energy: -261.597 Base-Backbone interact. energy: -0.011 local terms energy: -312.897721 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -80.069 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -814.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.757083 (E_RNA) where: Base-Base interactions energy: -541.741 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.185 local terms energy: -273.831146 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -761.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.374354 (E_RNA) where: Base-Base interactions energy: -499.736 where: short stacking energy: -213.906 Base-Backbone interact. energy: -0.967 local terms energy: -262.672044 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -683.306132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.306132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.578807 (E_RNA) where: Base-Base interactions energy: -465.435 where: short stacking energy: -204.641 Base-Backbone interact. energy: 5.218 local terms energy: -227.361342 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1220.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.961351 (E_RNA) where: Base-Base interactions energy: -838.323 where: short stacking energy: -361.627 Base-Backbone interact. energy: -0.770 local terms energy: -382.868911 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1201.965964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.965964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.440348 (E_RNA) where: Base-Base interactions energy: -829.427 where: short stacking energy: -358.031 Base-Backbone interact. energy: 2.266 local terms energy: -375.279179 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -111.729 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1137.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.478180 (E_RNA) where: Base-Base interactions energy: -779.174 where: short stacking energy: -323.154 Base-Backbone interact. energy: -1.538 local terms energy: -357.765651 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -104.028 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1116.272531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.272531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.536808 (E_RNA) where: Base-Base interactions energy: -775.469 where: short stacking energy: -347.419 Base-Backbone interact. energy: -1.997 local terms energy: -339.071314 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -109.268 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1058.441642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.441642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.057210 (E_RNA) where: Base-Base interactions energy: -718.318 where: short stacking energy: -304.001 Base-Backbone interact. energy: -0.378 local terms energy: -340.361303 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -984.279286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.974183 (E_RNA) where: Base-Base interactions energy: -665.015 where: short stacking energy: -275.576 Base-Backbone interact. energy: -0.668 local terms energy: -319.290679 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -923.649908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.649908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.056619 (E_RNA) where: Base-Base interactions energy: -633.283 where: short stacking energy: -271.914 Base-Backbone interact. energy: 0.454 local terms energy: -292.227463 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -830.263988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.263988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.248438 (E_RNA) where: Base-Base interactions energy: -522.756 where: short stacking energy: -238.082 Base-Backbone interact. energy: -0.329 local terms energy: -308.163553 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -794.557533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.557533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.678070 (E_RNA) where: Base-Base interactions energy: -546.733 where: short stacking energy: -248.608 Base-Backbone interact. energy: 6.211 local terms energy: -255.156586 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -685.192566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.353994 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -178.491 Base-Backbone interact. energy: -1.115 local terms energy: -247.295989 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1215.179868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.179868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.009610 (E_RNA) where: Base-Base interactions energy: -855.133 where: short stacking energy: -371.462 Base-Backbone interact. energy: 1.095 local terms energy: -361.971602 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1225.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.259154 (E_RNA) where: Base-Base interactions energy: -831.953 where: short stacking energy: -352.439 Base-Backbone interact. energy: -1.227 local terms energy: -395.079011 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -73.484 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -110.825 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1147.197761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.197761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.588866 (E_RNA) where: Base-Base interactions energy: -779.956 where: short stacking energy: -336.394 Base-Backbone interact. energy: -1.671 local terms energy: -365.961365 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -107.208 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1104.647309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.647309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.130220 (E_RNA) where: Base-Base interactions energy: -754.199 where: short stacking energy: -319.596 Base-Backbone interact. energy: -1.655 local terms energy: -349.276297 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1053.025374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.025374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.961960 (E_RNA) where: Base-Base interactions energy: -714.771 where: short stacking energy: -317.189 Base-Backbone interact. energy: -1.345 local terms energy: -337.845649 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -74.546 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -92.572 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1020.921818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.921818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.336022 (E_RNA) where: Base-Base interactions energy: -690.946 where: short stacking energy: -308.227 Base-Backbone interact. energy: -1.319 local terms energy: -329.070545 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -91.910 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -925.433736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.433736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.084150 (E_RNA) where: Base-Base interactions energy: -617.534 where: short stacking energy: -264.473 Base-Backbone interact. energy: -0.576 local terms energy: -308.974093 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -796.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.791863 (E_RNA) where: Base-Base interactions energy: -545.664 where: short stacking energy: -240.097 Base-Backbone interact. energy: 1.013 local terms energy: -254.140101 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -690.423284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.608018 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -184.089 Base-Backbone interact. energy: -1.123 local terms energy: -266.158561 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -757.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.187503 (E_RNA) where: Base-Base interactions energy: -522.508 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.925 local terms energy: -234.754969 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1213.591162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.591162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.418026 (E_RNA) where: Base-Base interactions energy: -826.731 where: short stacking energy: -351.228 Base-Backbone interact. energy: -0.326 local terms energy: -388.360057 where: bonds (distance) C4'-P energy: -72.955 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -106.314 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1209.397529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.397529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.632385 (E_RNA) where: Base-Base interactions energy: -831.636 where: short stacking energy: -361.424 Base-Backbone interact. energy: -0.413 local terms energy: -377.583326 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -52.580 tors. eta vs tors. theta energy: -121.239 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1131.900475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.900475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.795426 (E_RNA) where: Base-Base interactions energy: -770.050 where: short stacking energy: -321.255 Base-Backbone interact. energy: -1.874 local terms energy: -360.871198 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -100.468 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1105.687134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.687134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.206871 (E_RNA) where: Base-Base interactions energy: -778.085 where: short stacking energy: -312.771 Base-Backbone interact. energy: 0.064 local terms energy: -328.186030 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1033.088571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.088571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.665339 (E_RNA) where: Base-Base interactions energy: -692.859 where: short stacking energy: -300.795 Base-Backbone interact. energy: -2.490 local terms energy: -338.316399 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -91.740 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1021.726859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.726859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.037356 (E_RNA) where: Base-Base interactions energy: -695.187 where: short stacking energy: -299.562 Base-Backbone interact. energy: 0.376 local terms energy: -328.226039 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -940.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.586138 (E_RNA) where: Base-Base interactions energy: -617.167 where: short stacking energy: -275.429 Base-Backbone interact. energy: -1.365 local terms energy: -323.054532 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -804.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.248225 (E_RNA) where: Base-Base interactions energy: -527.686 where: short stacking energy: -234.060 Base-Backbone interact. energy: -0.026 local terms energy: -277.535925 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -693.685419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.685419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.564515 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -200.933 Base-Backbone interact. energy: 1.840 local terms energy: -256.286997 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -756.186354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.186354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939877 (E_RNA) where: Base-Base interactions energy: -509.035 where: short stacking energy: -216.207 Base-Backbone interact. energy: -0.687 local terms energy: -250.218081 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1241.719000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.719000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.987748 (E_RNA) where: Base-Base interactions energy: -847.404 where: short stacking energy: -372.344 Base-Backbone interact. energy: -1.297 local terms energy: -393.286962 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -117.371 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1203.264182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.264182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.069112 (E_RNA) where: Base-Base interactions energy: -826.040 where: short stacking energy: -348.514 Base-Backbone interact. energy: 0.339 local terms energy: -378.368664 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -73.033 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -110.248 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1124.411693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.411693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.810322 (E_RNA) where: Base-Base interactions energy: -791.420 where: short stacking energy: -335.057 Base-Backbone interact. energy: 0.156 local terms energy: -333.546366 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1087.371422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.371422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.818593 (E_RNA) where: Base-Base interactions energy: -762.768 where: short stacking energy: -328.478 Base-Backbone interact. energy: 0.368 local terms energy: -325.418990 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1042.223695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.823425 (E_RNA) where: Base-Base interactions energy: -711.547 where: short stacking energy: -312.002 Base-Backbone interact. energy: 1.866 local terms energy: -333.142596 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -98.511 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -968.039937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.039937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.650010 (E_RNA) where: Base-Base interactions energy: -645.131 where: short stacking energy: -268.740 Base-Backbone interact. energy: -1.686 local terms energy: -322.833551 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -89.948 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -912.226170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.226170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.249853 (E_RNA) where: Base-Base interactions energy: -616.197 where: short stacking energy: -245.893 Base-Backbone interact. energy: -0.663 local terms energy: -296.389748 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -760.792952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.792952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.562708 (E_RNA) where: Base-Base interactions energy: -481.599 where: short stacking energy: -198.951 Base-Backbone interact. energy: -1.597 local terms energy: -278.366946 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -755.824231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.824231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.242001 (E_RNA) where: Base-Base interactions energy: -500.280 where: short stacking energy: -204.222 Base-Backbone interact. energy: -2.036 local terms energy: -255.925664 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -691.623679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.623679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.724690 (E_RNA) where: Base-Base interactions energy: -451.664 where: short stacking energy: -199.359 Base-Backbone interact. energy: -1.328 local terms energy: -243.732630 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1255.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.404118 (E_RNA) where: Base-Base interactions energy: -865.635 where: short stacking energy: -373.630 Base-Backbone interact. energy: -1.026 local terms energy: -389.743638 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -85.781 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -119.396 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1180.730301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.730301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.164387 (E_RNA) where: Base-Base interactions energy: -805.514 where: short stacking energy: -342.240 Base-Backbone interact. energy: -0.492 local terms energy: -375.158398 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -114.227 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1149.368609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.897624 (E_RNA) where: Base-Base interactions energy: -780.114 where: short stacking energy: -325.151 Base-Backbone interact. energy: -0.262 local terms energy: -369.521353 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -99.362 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1036.640169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.640169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.470039 (E_RNA) where: Base-Base interactions energy: -693.157 where: short stacking energy: -309.617 Base-Backbone interact. energy: -0.695 local terms energy: -343.617361 where: bonds (distance) C4'-P energy: -76.364 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1008.022946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.022946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.173486 (E_RNA) where: Base-Base interactions energy: -673.502 where: short stacking energy: -307.085 Base-Backbone interact. energy: -1.738 local terms energy: -333.933682 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -996.704497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.704497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.358051 (E_RNA) where: Base-Base interactions energy: -669.000 where: short stacking energy: -299.294 Base-Backbone interact. energy: -1.921 local terms energy: -326.436660 where: bonds (distance) C4'-P energy: -76.242 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -89.455 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -918.318362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.318362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.126207 (E_RNA) where: Base-Base interactions energy: -610.631 where: short stacking energy: -256.115 Base-Backbone interact. energy: 0.804 local terms energy: -309.299218 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -76.586 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -808.622412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.622412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.588061 (E_RNA) where: Base-Base interactions energy: -521.413 where: short stacking energy: -222.522 Base-Backbone interact. energy: -1.272 local terms energy: -286.902947 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -725.219872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.219872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.913762 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.634 local terms energy: -280.016745 where: bonds (distance) C4'-P energy: -63.572 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -706.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.779668 (E_RNA) where: Base-Base interactions energy: -451.796 where: short stacking energy: -206.116 Base-Backbone interact. energy: 3.090 local terms energy: -259.074407 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1252.054007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.054007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.613443 (E_RNA) where: Base-Base interactions energy: -855.867 where: short stacking energy: -373.632 Base-Backbone interact. energy: -2.170 local terms energy: -394.576275 where: bonds (distance) C4'-P energy: -70.617 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -116.911 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1211.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.265344 (E_RNA) where: Base-Base interactions energy: -830.661 where: short stacking energy: -367.051 Base-Backbone interact. energy: -0.153 local terms energy: -381.451819 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1148.982296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.982296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.859250 (E_RNA) where: Base-Base interactions energy: -793.104 where: short stacking energy: -319.280 Base-Backbone interact. energy: -1.115 local terms energy: -355.639861 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -97.048 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1074.852360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.852360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.306798 (E_RNA) where: Base-Base interactions energy: -736.234 where: short stacking energy: -313.826 Base-Backbone interact. energy: -0.920 local terms energy: -338.152354 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -958.625919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.625919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.452347 (E_RNA) where: Base-Base interactions energy: -654.755 where: short stacking energy: -275.230 Base-Backbone interact. energy: -0.224 local terms energy: -304.473336 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -963.579593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.579593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.964028 (E_RNA) where: Base-Base interactions energy: -644.458 where: short stacking energy: -287.314 Base-Backbone interact. energy: -2.959 local terms energy: -316.547245 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -908.808878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.808878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.367173 (E_RNA) where: Base-Base interactions energy: -613.098 where: short stacking energy: -274.813 Base-Backbone interact. energy: -0.970 local terms energy: -296.299213 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -66.530 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -810.303127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.303127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.662488 (E_RNA) where: Base-Base interactions energy: -528.664 where: short stacking energy: -234.817 Base-Backbone interact. energy: 0.474 local terms energy: -285.472732 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -71.720 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -737.950752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.950752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.698079 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -198.122 Base-Backbone interact. energy: -0.490 local terms energy: -257.849298 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -668.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.481274 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -167.354 Base-Backbone interact. energy: 0.085 local terms energy: -255.773979 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1247.997252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.997252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.115063 (E_RNA) where: Base-Base interactions energy: -848.285 where: short stacking energy: -376.442 Base-Backbone interact. energy: -1.513 local terms energy: -398.316846 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -116.692 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1212.556583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.556583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.780670 (E_RNA) where: Base-Base interactions energy: -826.136 where: short stacking energy: -361.541 Base-Backbone interact. energy: -0.629 local terms energy: -386.016200 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -78.663 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -114.770 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1149.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.982522 (E_RNA) where: Base-Base interactions energy: -791.794 where: short stacking energy: -318.670 Base-Backbone interact. energy: -2.304 local terms energy: -355.883767 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1069.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.413701 (E_RNA) where: Base-Base interactions energy: -725.390 where: short stacking energy: -297.081 Base-Backbone interact. energy: -0.939 local terms energy: -343.084185 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1003.127921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.127921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.921642 (E_RNA) where: Base-Base interactions energy: -693.643 where: short stacking energy: -277.408 Base-Backbone interact. energy: 2.751 local terms energy: -313.029081 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -938.500315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.500315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.869666 (E_RNA) where: Base-Base interactions energy: -643.911 where: short stacking energy: -288.176 Base-Backbone interact. energy: 0.301 local terms energy: -295.260014 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -927.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.412275 (E_RNA) where: Base-Base interactions energy: -620.626 where: short stacking energy: -267.107 Base-Backbone interact. energy: -1.206 local terms energy: -306.580281 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -805.535326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.535326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.769020 (E_RNA) where: Base-Base interactions energy: -521.174 where: short stacking energy: -228.761 Base-Backbone interact. energy: 0.661 local terms energy: -286.255540 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -687.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.867110 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.888 local terms energy: -240.336585 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -670.299915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.299915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.979175 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -197.445 Base-Backbone interact. energy: -0.264 local terms energy: -242.145827 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1248.578232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.578232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.662474 (E_RNA) where: Base-Base interactions energy: -855.407 where: short stacking energy: -372.960 Base-Backbone interact. energy: -1.689 local terms energy: -392.566568 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -87.096 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1197.016954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.016954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.594792 (E_RNA) where: Base-Base interactions energy: -826.016 where: short stacking energy: -347.542 Base-Backbone interact. energy: -0.933 local terms energy: -370.645772 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1154.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.788113 (E_RNA) where: Base-Base interactions energy: -792.198 where: short stacking energy: -333.814 Base-Backbone interact. energy: 0.292 local terms energy: -362.882049 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1092.437017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.437017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.774174 (E_RNA) where: Base-Base interactions energy: -756.098 where: short stacking energy: -333.027 Base-Backbone interact. energy: -2.054 local terms energy: -334.621983 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1020.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.882346 (E_RNA) where: Base-Base interactions energy: -703.017 where: short stacking energy: -307.027 Base-Backbone interact. energy: -0.289 local terms energy: -318.576543 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -953.909274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.909274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.163218 (E_RNA) where: Base-Base interactions energy: -627.689 where: short stacking energy: -265.134 Base-Backbone interact. energy: -1.424 local terms energy: -326.051177 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -937.119223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.119223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.057179 (E_RNA) where: Base-Base interactions energy: -648.647 where: short stacking energy: -287.180 Base-Backbone interact. energy: -0.602 local terms energy: -288.808731 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -87.170 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -805.368327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.368327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.667373 (E_RNA) where: Base-Base interactions energy: -521.177 where: short stacking energy: -224.987 Base-Backbone interact. energy: -0.474 local terms energy: -284.016353 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -712.361039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.361039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.161076 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -207.626 Base-Backbone interact. energy: -1.805 local terms energy: -258.630908 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -688.703151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.703151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242206 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -189.663 Base-Backbone interact. energy: 0.506 local terms energy: -255.244991 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1235.501494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.706843 (E_RNA) where: Base-Base interactions energy: -836.823 where: short stacking energy: -356.558 Base-Backbone interact. energy: -1.629 local terms energy: -397.254853 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1218.819050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.819050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.804892 (E_RNA) where: Base-Base interactions energy: -839.029 where: short stacking energy: -356.404 Base-Backbone interact. energy: -1.803 local terms energy: -378.973570 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -111.168 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1150.426822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.426822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.802187 (E_RNA) where: Base-Base interactions energy: -812.079 where: short stacking energy: -338.803 Base-Backbone interact. energy: 0.896 local terms energy: -339.619161 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1090.628768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.628768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.096228 (E_RNA) where: Base-Base interactions energy: -747.288 where: short stacking energy: -339.782 Base-Backbone interact. energy: -0.333 local terms energy: -343.475503 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -106.272 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1028.911660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.911660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.980981 (E_RNA) where: Base-Base interactions energy: -706.822 where: short stacking energy: -297.489 Base-Backbone interact. energy: -1.396 local terms energy: -321.763142 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -934.224075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.224075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.776490 (E_RNA) where: Base-Base interactions energy: -621.512 where: short stacking energy: -278.926 Base-Backbone interact. energy: 1.700 local terms energy: -314.965082 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -988.735192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.415105 (E_RNA) where: Base-Base interactions energy: -659.794 where: short stacking energy: -273.283 Base-Backbone interact. energy: -1.432 local terms energy: -328.189313 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -73.502 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -777.975580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.975580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.809419 (E_RNA) where: Base-Base interactions energy: -495.620 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.269 local terms energy: -282.920660 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -691.511729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.511729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.181715 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -194.422 Base-Backbone interact. energy: 0.852 local terms energy: -247.809815 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -697.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.807327 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -199.881 Base-Backbone interact. energy: -0.023 local terms energy: -258.933099 where: bonds (distance) C4'-P energy: -69.982 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1238.671454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.671454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.934911 (E_RNA) where: Base-Base interactions energy: -858.585 where: short stacking energy: -362.421 Base-Backbone interact. energy: -1.776 local terms energy: -378.573934 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -75.251 flat angles C4'-P-C4' energy: -82.801 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -114.409 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1200.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.655348 (E_RNA) where: Base-Base interactions energy: -828.505 where: short stacking energy: -360.501 Base-Backbone interact. energy: -0.734 local terms energy: -371.416384 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1158.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.334660 (E_RNA) where: Base-Base interactions energy: -791.993 where: short stacking energy: -332.853 Base-Backbone interact. energy: -3.469 local terms energy: -363.872965 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1115.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.943733 (E_RNA) where: Base-Base interactions energy: -751.218 where: short stacking energy: -319.503 Base-Backbone interact. energy: -0.407 local terms energy: -364.318607 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -72.549 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1025.129687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.129687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.378762 (E_RNA) where: Base-Base interactions energy: -691.484 where: short stacking energy: -297.945 Base-Backbone interact. energy: -1.379 local terms energy: -332.515391 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -90.280 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -949.106110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.106110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.462716 (E_RNA) where: Base-Base interactions energy: -619.603 where: short stacking energy: -269.091 Base-Backbone interact. energy: -1.632 local terms energy: -328.227150 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -911.685917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.685917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.447908 (E_RNA) where: Base-Base interactions energy: -607.736 where: short stacking energy: -265.622 Base-Backbone interact. energy: 0.413 local terms energy: -307.125103 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -771.644933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.372344 (E_RNA) where: Base-Base interactions energy: -499.705 where: short stacking energy: -203.894 Base-Backbone interact. energy: -2.458 local terms energy: -270.208493 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -704.715166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539907 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -184.598 Base-Backbone interact. energy: -1.654 local terms energy: -265.075224 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -671.991398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.991398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.425895 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -183.375 Base-Backbone interact. energy: 5.681 local terms energy: -248.027879 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1242.969816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.520068 (E_RNA) where: Base-Base interactions energy: -852.621 where: short stacking energy: -376.934 Base-Backbone interact. energy: -0.787 local terms energy: -390.112463 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -116.448 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1204.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.479750 (E_RNA) where: Base-Base interactions energy: -817.539 where: short stacking energy: -351.642 Base-Backbone interact. energy: -1.551 local terms energy: -386.389612 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -111.887 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1159.729541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.729541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.334130 (E_RNA) where: Base-Base interactions energy: -802.934 where: short stacking energy: -332.291 Base-Backbone interact. energy: -0.267 local terms energy: -357.132348 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1057.092308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.092308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.679389 (E_RNA) where: Base-Base interactions energy: -737.443 where: short stacking energy: -305.957 Base-Backbone interact. energy: -3.748 local terms energy: -316.488488 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1036.948204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.948204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.567518 (E_RNA) where: Base-Base interactions energy: -716.306 where: short stacking energy: -298.074 Base-Backbone interact. energy: 1.546 local terms energy: -322.807539 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -963.880934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.880934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.798270 (E_RNA) where: Base-Base interactions energy: -660.665 where: short stacking energy: -274.245 Base-Backbone interact. energy: -2.428 local terms energy: -301.705584 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -929.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.973492 (E_RNA) where: Base-Base interactions energy: -625.164 where: short stacking energy: -274.146 Base-Backbone interact. energy: -0.070 local terms energy: -304.740013 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -824.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.735905 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -205.052 Base-Backbone interact. energy: -0.772 local terms energy: -288.932831 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -715.186315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.186315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.695146 (E_RNA) where: Base-Base interactions energy: -472.791 where: short stacking energy: -201.749 Base-Backbone interact. energy: 1.010 local terms energy: -243.914419 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -693.155586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.155586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.289035 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -201.407 Base-Backbone interact. energy: -1.418 local terms energy: -253.315027 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1269.015688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.015688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.274493 (E_RNA) where: Base-Base interactions energy: -877.776 where: short stacking energy: -369.414 Base-Backbone interact. energy: 0.152 local terms energy: -391.650901 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -118.676 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1205.223709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.223709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.886893 (E_RNA) where: Base-Base interactions energy: -830.748 where: short stacking energy: -352.543 Base-Backbone interact. energy: -0.469 local terms energy: -374.670196 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -110.228 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1153.312824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.312824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.014490 (E_RNA) where: Base-Base interactions energy: -783.158 where: short stacking energy: -330.909 Base-Backbone interact. energy: -2.198 local terms energy: -368.658104 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -109.884 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1049.308704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.308704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.626162 (E_RNA) where: Base-Base interactions energy: -702.344 where: short stacking energy: -291.212 Base-Backbone interact. energy: 4.542 local terms energy: -351.823664 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -56.252 tors. eta vs tors. theta energy: -89.123 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1031.776985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.776985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.790862 (E_RNA) where: Base-Base interactions energy: -709.299 where: short stacking energy: -312.242 Base-Backbone interact. energy: -0.913 local terms energy: -322.578593 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -78.662 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -927.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.891080 (E_RNA) where: Base-Base interactions energy: -627.851 where: short stacking energy: -286.157 Base-Backbone interact. energy: 0.719 local terms energy: -302.758742 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -948.372464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.372464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.533069 (E_RNA) where: Base-Base interactions energy: -630.104 where: short stacking energy: -278.334 Base-Backbone interact. energy: 2.806 local terms energy: -322.235692 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -805.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.845800 (E_RNA) where: Base-Base interactions energy: -515.811 where: short stacking energy: -213.326 Base-Backbone interact. energy: -0.944 local terms energy: -289.091059 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -697.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.067860 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -206.527 Base-Backbone interact. energy: 0.907 local terms energy: -238.906977 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -672.220175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.220175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.365489 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.673 local terms energy: -245.229282 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1252.464429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.464429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.221546 (E_RNA) where: Base-Base interactions energy: -865.488 where: short stacking energy: -376.248 Base-Backbone interact. energy: -0.637 local terms energy: -387.097067 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -79.296 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1198.069597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.069597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.458967 (E_RNA) where: Base-Base interactions energy: -827.510 where: short stacking energy: -370.580 Base-Backbone interact. energy: 0.444 local terms energy: -371.393189 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -117.078 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1159.060615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.060615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.468160 (E_RNA) where: Base-Base interactions energy: -808.697 where: short stacking energy: -345.822 Base-Backbone interact. energy: 5.063 local terms energy: -355.833451 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -105.869 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1043.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.486059 (E_RNA) where: Base-Base interactions energy: -703.478 where: short stacking energy: -314.385 Base-Backbone interact. energy: -0.781 local terms energy: -340.226534 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -97.650 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1024.109704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.109704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.800832 (E_RNA) where: Base-Base interactions energy: -692.499 where: short stacking energy: -312.811 Base-Backbone interact. energy: 0.828 local terms energy: -333.129318 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -941.908447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.908447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.369678 (E_RNA) where: Base-Base interactions energy: -624.875 where: short stacking energy: -277.866 Base-Backbone interact. energy: -0.757 local terms energy: -317.738398 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -927.746194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.746194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.498245 (E_RNA) where: Base-Base interactions energy: -627.850 where: short stacking energy: -277.591 Base-Backbone interact. energy: -0.435 local terms energy: -300.212615 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -791.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.880888 (E_RNA) where: Base-Base interactions energy: -524.052 where: short stacking energy: -224.121 Base-Backbone interact. energy: -0.281 local terms energy: -267.547024 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -692.134678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.134678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.157299 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -188.385 Base-Backbone interact. energy: 0.404 local terms energy: -265.214855 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -673.305127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.305127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.768825 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -193.860 Base-Backbone interact. energy: 1.109 local terms energy: -233.944941 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1256.139312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.139312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.274165 (E_RNA) where: Base-Base interactions energy: -887.856 where: short stacking energy: -365.386 Base-Backbone interact. energy: -0.695 local terms energy: -367.722699 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -111.867 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1199.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.122150 (E_RNA) where: Base-Base interactions energy: -815.928 where: short stacking energy: -368.303 Base-Backbone interact. energy: -2.130 local terms energy: -382.063740 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1155.243446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.243446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.762930 (E_RNA) where: Base-Base interactions energy: -787.053 where: short stacking energy: -337.737 Base-Backbone interact. energy: 1.999 local terms energy: -370.709508 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -73.547 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -107.349 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1082.483508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.483508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.946706 (E_RNA) where: Base-Base interactions energy: -742.465 where: short stacking energy: -295.735 Base-Backbone interact. energy: -2.402 local terms energy: -338.079224 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -91.660 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -974.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.114858 (E_RNA) where: Base-Base interactions energy: -662.943 where: short stacking energy: -293.477 Base-Backbone interact. energy: 1.486 local terms energy: -316.657195 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1003.288976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.855562 (E_RNA) where: Base-Base interactions energy: -678.349 where: short stacking energy: -296.705 Base-Backbone interact. energy: -2.225 local terms energy: -323.282102 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -935.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.615966 (E_RNA) where: Base-Base interactions energy: -636.362 where: short stacking energy: -273.768 Base-Backbone interact. energy: -0.066 local terms energy: -304.187527 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -771.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.169350 (E_RNA) where: Base-Base interactions energy: -519.491 where: short stacking energy: -206.693 Base-Backbone interact. energy: 0.909 local terms energy: -253.587368 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -726.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.379390 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -209.552 Base-Backbone interact. energy: -1.002 local terms energy: -253.943957 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -655.880474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.880474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.477216 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -179.233 Base-Backbone interact. energy: 0.771 local terms energy: -235.529552 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1269.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.679788 (E_RNA) where: Base-Base interactions energy: -868.411 where: short stacking energy: -364.935 Base-Backbone interact. energy: -0.848 local terms energy: -400.421359 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -117.230 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1201.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.681025 (E_RNA) where: Base-Base interactions energy: -806.665 where: short stacking energy: -366.468 Base-Backbone interact. energy: -0.094 local terms energy: -395.922577 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -72.584 flat angles C4'-P-C4' energy: -76.126 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -115.742 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1158.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.202286 (E_RNA) where: Base-Base interactions energy: -791.678 where: short stacking energy: -340.908 Base-Backbone interact. energy: -1.583 local terms energy: -365.941490 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -68.004 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -101.956 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1078.327754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.327754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.847893 (E_RNA) where: Base-Base interactions energy: -730.837 where: short stacking energy: -304.815 Base-Backbone interact. energy: 0.796 local terms energy: -348.806554 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -990.087003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.087003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.626905 (E_RNA) where: Base-Base interactions energy: -676.741 where: short stacking energy: -292.621 Base-Backbone interact. energy: -0.910 local terms energy: -312.975145 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1030.364056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.711108 (E_RNA) where: Base-Base interactions energy: -689.887 where: short stacking energy: -286.222 Base-Backbone interact. energy: -0.868 local terms energy: -339.955432 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -96.826 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -891.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.867429 (E_RNA) where: Base-Base interactions energy: -588.454 where: short stacking energy: -259.850 Base-Backbone interact. energy: 1.957 local terms energy: -305.369839 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -799.394758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.394758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.682871 (E_RNA) where: Base-Base interactions energy: -530.915 where: short stacking energy: -211.235 Base-Backbone interact. energy: -2.806 local terms energy: -266.962772 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -742.626452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.626452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.186681 (E_RNA) where: Base-Base interactions energy: -480.664 where: short stacking energy: -211.284 Base-Backbone interact. energy: -0.984 local terms energy: -261.539147 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -716.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.722693 (E_RNA) where: Base-Base interactions energy: -467.766 where: short stacking energy: -192.008 Base-Backbone interact. energy: 0.162 local terms energy: -250.118310 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1257.262304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.262304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.568817 (E_RNA) where: Base-Base interactions energy: -876.143 where: short stacking energy: -377.063 Base-Backbone interact. energy: -0.233 local terms energy: -381.192937 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -112.998 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1200.972218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.972218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.631026 (E_RNA) where: Base-Base interactions energy: -817.382 where: short stacking energy: -367.917 Base-Backbone interact. energy: -0.453 local terms energy: -383.795144 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -108.467 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1153.163970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.163970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.982459 (E_RNA) where: Base-Base interactions energy: -797.680 where: short stacking energy: -337.032 Base-Backbone interact. energy: -3.954 local terms energy: -352.347890 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -97.248 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1079.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.121526 (E_RNA) where: Base-Base interactions energy: -744.220 where: short stacking energy: -313.983 Base-Backbone interact. energy: -1.127 local terms energy: -334.773941 where: bonds (distance) C4'-P energy: -62.712 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1050.765778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.765778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.578051 (E_RNA) where: Base-Base interactions energy: -706.300 where: short stacking energy: -308.687 Base-Backbone interact. energy: -1.563 local terms energy: -343.715093 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -943.475564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.509406 (E_RNA) where: Base-Base interactions energy: -628.475 where: short stacking energy: -273.372 Base-Backbone interact. energy: 1.860 local terms energy: -317.894210 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -52.977 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -903.207748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.207748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.941060 (E_RNA) where: Base-Base interactions energy: -610.242 where: short stacking energy: -272.885 Base-Backbone interact. energy: -1.174 local terms energy: -292.525310 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -68.070 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -824.422137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.422137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.305317 (E_RNA) where: Base-Base interactions energy: -558.430 where: short stacking energy: -229.239 Base-Backbone interact. energy: 0.789 local terms energy: -267.663905 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -720.832896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.776863 (E_RNA) where: Base-Base interactions energy: -461.863 where: short stacking energy: -189.095 Base-Backbone interact. energy: -1.992 local terms energy: -257.921983 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -661.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.755499 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -185.667 Base-Backbone interact. energy: -0.545 local terms energy: -242.907675 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1255.336729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.336729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.591621 (E_RNA) where: Base-Base interactions energy: -875.420 where: short stacking energy: -371.173 Base-Backbone interact. energy: -1.535 local terms energy: -378.636356 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -80.679 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1188.584129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.584129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.698145 (E_RNA) where: Base-Base interactions energy: -818.256 where: short stacking energy: -362.115 Base-Backbone interact. energy: -0.640 local terms energy: -369.801910 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -114.327 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1153.343748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.343748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.825323 (E_RNA) where: Base-Base interactions energy: -786.392 where: short stacking energy: -336.232 Base-Backbone interact. energy: -1.907 local terms energy: -365.526308 where: bonds (distance) C4'-P energy: -74.091 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1079.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.914384 (E_RNA) where: Base-Base interactions energy: -758.144 where: short stacking energy: -317.842 Base-Backbone interact. energy: -0.702 local terms energy: -321.067954 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -90.491 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1022.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.004539 (E_RNA) where: Base-Base interactions energy: -679.000 where: short stacking energy: -294.779 Base-Backbone interact. energy: -1.240 local terms energy: -342.764975 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -92.016 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -946.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.146224 (E_RNA) where: Base-Base interactions energy: -617.488 where: short stacking energy: -273.807 Base-Backbone interact. energy: -0.638 local terms energy: -330.020085 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -887.093583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.093583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.200852 (E_RNA) where: Base-Base interactions energy: -592.291 where: short stacking energy: -250.016 Base-Backbone interact. energy: -1.381 local terms energy: -293.528963 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -802.306204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.306204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.241199 (E_RNA) where: Base-Base interactions energy: -506.571 where: short stacking energy: -220.627 Base-Backbone interact. energy: -1.646 local terms energy: -295.024063 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -683.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.509858 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -189.327 Base-Backbone interact. energy: 0.284 local terms energy: -247.519237 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -690.284174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.284174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.774246 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -190.650 Base-Backbone interact. energy: 3.198 local terms energy: -250.897465 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1256.333713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.333713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.078838 (E_RNA) where: Base-Base interactions energy: -867.516 where: short stacking energy: -374.946 Base-Backbone interact. energy: -1.863 local terms energy: -387.700434 where: bonds (distance) C4'-P energy: -73.172 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -112.418 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1197.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.974681 (E_RNA) where: Base-Base interactions energy: -802.999 where: short stacking energy: -345.013 Base-Backbone interact. energy: 0.171 local terms energy: -395.146842 where: bonds (distance) C4'-P energy: -69.795 bonds (distance) P-C4' energy: -80.139 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -112.473 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1143.917131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.917131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.517848 (E_RNA) where: Base-Base interactions energy: -769.303 where: short stacking energy: -302.402 Base-Backbone interact. energy: -1.257 local terms energy: -373.957570 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1099.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.956606 (E_RNA) where: Base-Base interactions energy: -744.396 where: short stacking energy: -321.487 Base-Backbone interact. energy: 0.615 local terms energy: -356.175700 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -105.643 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1035.907738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.907738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.307181 (E_RNA) where: Base-Base interactions energy: -719.492 where: short stacking energy: -318.631 Base-Backbone interact. energy: -1.603 local terms energy: -315.212316 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -990.020584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.020584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.564991 (E_RNA) where: Base-Base interactions energy: -674.536 where: short stacking energy: -286.323 Base-Backbone interact. energy: 0.341 local terms energy: -316.369698 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -811.405726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.405726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.237544 (E_RNA) where: Base-Base interactions energy: -543.711 where: short stacking energy: -234.176 Base-Backbone interact. energy: -1.631 local terms energy: -266.895319 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -865.049361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.110124 (E_RNA) where: Base-Base interactions energy: -601.296 where: short stacking energy: -261.439 Base-Backbone interact. energy: -0.747 local terms energy: -264.067347 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -705.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.326394 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -178.643 Base-Backbone interact. energy: -1.476 local terms energy: -277.410803 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -669.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.434411 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.686 local terms energy: -244.655456 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1247.187449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.187449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.678133 (E_RNA) where: Base-Base interactions energy: -857.121 where: short stacking energy: -361.406 Base-Backbone interact. energy: -2.212 local terms energy: -388.345746 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -112.781 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1199.331925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.331925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.785316 (E_RNA) where: Base-Base interactions energy: -825.350 where: short stacking energy: -365.731 Base-Backbone interact. energy: -0.140 local terms energy: -374.295180 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -110.346 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1169.753014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.753014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.492143 (E_RNA) where: Base-Base interactions energy: -813.813 where: short stacking energy: -335.327 Base-Backbone interact. energy: -0.651 local terms energy: -356.028168 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -103.883 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1087.174588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.174588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.494810 (E_RNA) where: Base-Base interactions energy: -732.793 where: short stacking energy: -320.116 Base-Backbone interact. energy: -2.624 local terms energy: -352.078192 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -97.327 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1020.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.458272 (E_RNA) where: Base-Base interactions energy: -696.755 where: short stacking energy: -313.092 Base-Backbone interact. energy: -1.452 local terms energy: -323.251478 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -999.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.259222 (E_RNA) where: Base-Base interactions energy: -677.522 where: short stacking energy: -291.245 Base-Backbone interact. energy: -0.620 local terms energy: -322.116928 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -814.454792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.454792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.386372 (E_RNA) where: Base-Base interactions energy: -533.223 where: short stacking energy: -223.355 Base-Backbone interact. energy: -1.067 local terms energy: -281.096894 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -854.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.118035 (E_RNA) where: Base-Base interactions energy: -585.541 where: short stacking energy: -251.608 Base-Backbone interact. energy: -2.188 local terms energy: -268.388623 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -709.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.875245 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -196.435 Base-Backbone interact. energy: -3.344 local terms energy: -255.188868 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -659.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.745357 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -188.362 Base-Backbone interact. energy: -0.718 local terms energy: -240.313275 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1261.416928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.416928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.897717 (E_RNA) where: Base-Base interactions energy: -879.521 where: short stacking energy: -368.993 Base-Backbone interact. energy: -1.114 local terms energy: -381.262880 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -110.420 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1206.857416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.857416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.933759 (E_RNA) where: Base-Base interactions energy: -810.326 where: short stacking energy: -355.898 Base-Backbone interact. energy: -0.981 local terms energy: -396.627005 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -90.859 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -111.878 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1177.399345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.399345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.616912 (E_RNA) where: Base-Base interactions energy: -815.555 where: short stacking energy: -347.154 Base-Backbone interact. energy: -0.733 local terms energy: -361.329453 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1100.139531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.139531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.287022 (E_RNA) where: Base-Base interactions energy: -747.826 where: short stacking energy: -313.969 Base-Backbone interact. energy: -0.558 local terms energy: -351.903483 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -98.848 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1011.195091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.195091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.357876 (E_RNA) where: Base-Base interactions energy: -682.583 where: short stacking energy: -296.731 Base-Backbone interact. energy: -0.960 local terms energy: -327.814583 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -87.385 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -964.819699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.819699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.475948 (E_RNA) where: Base-Base interactions energy: -679.221 where: short stacking energy: -289.594 Base-Backbone interact. energy: -0.732 local terms energy: -285.523193 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -861.356597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.356597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.228725 (E_RNA) where: Base-Base interactions energy: -558.742 where: short stacking energy: -242.762 Base-Backbone interact. energy: 0.480 local terms energy: -303.967229 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -797.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.840626 (E_RNA) where: Base-Base interactions energy: -531.632 where: short stacking energy: -226.659 Base-Backbone interact. energy: 1.816 local terms energy: -270.023904 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -724.297008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.297008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.804950 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -189.347 Base-Backbone interact. energy: -1.673 local terms energy: -264.399076 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -647.279932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.279932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.381410 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -192.594 Base-Backbone interact. energy: 4.020 local terms energy: -235.633562 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1217.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.923379 (E_RNA) where: Base-Base interactions energy: -847.952 where: short stacking energy: -369.392 Base-Backbone interact. energy: -1.082 local terms energy: -368.889804 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -115.290 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1190.838055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.838055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.488462 (E_RNA) where: Base-Base interactions energy: -800.393 where: short stacking energy: -360.112 Base-Backbone interact. energy: -0.615 local terms energy: -390.481093 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -77.491 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -118.364 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1143.543231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.543231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.936917 (E_RNA) where: Base-Base interactions energy: -789.182 where: short stacking energy: -337.887 Base-Backbone interact. energy: 0.964 local terms energy: -355.719501 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -95.795 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1070.230710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.230710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.702446 (E_RNA) where: Base-Base interactions energy: -740.159 where: short stacking energy: -311.421 Base-Backbone interact. energy: -1.559 local terms energy: -328.983970 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1029.527937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.527937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.455560 (E_RNA) where: Base-Base interactions energy: -705.467 where: short stacking energy: -298.384 Base-Backbone interact. energy: 3.308 local terms energy: -328.296906 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -77.154 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -985.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.366365 (E_RNA) where: Base-Base interactions energy: -668.875 where: short stacking energy: -290.772 Base-Backbone interact. energy: 2.732 local terms energy: -319.222854 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -88.871 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -848.391319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.391319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.858724 (E_RNA) where: Base-Base interactions energy: -559.147 where: short stacking energy: -251.805 Base-Backbone interact. energy: -2.217 local terms energy: -288.494333 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -832.859715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.859715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.347908 (E_RNA) where: Base-Base interactions energy: -559.297 where: short stacking energy: -234.782 Base-Backbone interact. energy: 2.535 local terms energy: -276.585900 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -721.661201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.661201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.564904 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -211.422 Base-Backbone interact. energy: -0.259 local terms energy: -275.611634 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -688.544865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.544865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.012943 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -189.197 Base-Backbone interact. energy: -0.623 local terms energy: -254.722094 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1223.669402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.669402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.927222 (E_RNA) where: Base-Base interactions energy: -838.239 where: short stacking energy: -357.008 Base-Backbone interact. energy: -3.324 local terms energy: -382.364437 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -111.338 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1197.155863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.155863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.111715 (E_RNA) where: Base-Base interactions energy: -814.017 where: short stacking energy: -341.275 Base-Backbone interact. energy: 3.406 local terms energy: -387.501265 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -85.663 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -109.060 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1149.414012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.414012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.239044 (E_RNA) where: Base-Base interactions energy: -778.420 where: short stacking energy: -341.200 Base-Backbone interact. energy: -0.396 local terms energy: -371.422856 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -109.184 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1085.864565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.864565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.434577 (E_RNA) where: Base-Base interactions energy: -747.749 where: short stacking energy: -321.696 Base-Backbone interact. energy: -1.534 local terms energy: -337.150929 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -96.912 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1068.588854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.588854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.577298 (E_RNA) where: Base-Base interactions energy: -734.031 where: short stacking energy: -321.766 Base-Backbone interact. energy: -0.658 local terms energy: -334.888049 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -69.083 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -973.653682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.653682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.211621 (E_RNA) where: Base-Base interactions energy: -657.715 where: short stacking energy: -267.637 Base-Backbone interact. energy: -1.357 local terms energy: -315.139512 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -829.432507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.432507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.031226 (E_RNA) where: Base-Base interactions energy: -542.387 where: short stacking energy: -247.807 Base-Backbone interact. energy: -0.904 local terms energy: -286.739877 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -794.662468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.662468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.102232 (E_RNA) where: Base-Base interactions energy: -514.808 where: short stacking energy: -214.748 Base-Backbone interact. energy: 0.751 local terms energy: -281.045363 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -714.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.197348 (E_RNA) where: Base-Base interactions energy: -469.406 where: short stacking energy: -216.492 Base-Backbone interact. energy: -0.520 local terms energy: -245.271007 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -672.481032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.481032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.204338 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -182.846 Base-Backbone interact. energy: 1.494 local terms energy: -254.937539 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1234.362732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.362732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.650834 (E_RNA) where: Base-Base interactions energy: -866.681 where: short stacking energy: -368.726 Base-Backbone interact. energy: 0.040 local terms energy: -368.009284 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -107.542 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1173.475453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.475453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.349607 (E_RNA) where: Base-Base interactions energy: -810.548 where: short stacking energy: -352.810 Base-Backbone interact. energy: -0.314 local terms energy: -363.487681 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -75.563 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -114.163 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1139.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.906845 (E_RNA) where: Base-Base interactions energy: -774.626 where: short stacking energy: -321.260 Base-Backbone interact. energy: -1.139 local terms energy: -364.141575 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -102.759 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1100.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.650539 (E_RNA) where: Base-Base interactions energy: -744.115 where: short stacking energy: -313.856 Base-Backbone interact. energy: -1.494 local terms energy: -355.041063 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -74.813 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1098.482067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.482067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.405120 (E_RNA) where: Base-Base interactions energy: -755.058 where: short stacking energy: -330.782 Base-Backbone interact. energy: -1.328 local terms energy: -343.018569 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -80.980 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -986.305793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.064045 (E_RNA) where: Base-Base interactions energy: -669.694 where: short stacking energy: -283.928 Base-Backbone interact. energy: 1.703 local terms energy: -319.072839 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -85.983 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -865.651669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.651669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.477049 (E_RNA) where: Base-Base interactions energy: -580.023 where: short stacking energy: -256.165 Base-Backbone interact. energy: -2.070 local terms energy: -284.383855 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -781.480071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.480071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.985709 (E_RNA) where: Base-Base interactions energy: -518.553 where: short stacking energy: -203.125 Base-Backbone interact. energy: -0.876 local terms energy: -262.556938 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -714.736020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.736020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.691103 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -198.608 Base-Backbone interact. energy: -2.609 local terms energy: -272.702387 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -71.724 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -652.212931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.212931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140160 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -164.989 Base-Backbone interact. energy: 0.833 local terms energy: -235.887746 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1244.074344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.074344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.356702 (E_RNA) where: Base-Base interactions energy: -840.448 where: short stacking energy: -365.744 Base-Backbone interact. energy: -2.440 local terms energy: -401.469035 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -119.904 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1198.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.345013 (E_RNA) where: Base-Base interactions energy: -834.372 where: short stacking energy: -353.646 Base-Backbone interact. energy: -1.513 local terms energy: -362.459862 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -81.063 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1151.701086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.701086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.765114 (E_RNA) where: Base-Base interactions energy: -787.533 where: short stacking energy: -346.005 Base-Backbone interact. energy: -0.736 local terms energy: -364.496207 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -112.599 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1050.114721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.114721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.737789 (E_RNA) where: Base-Base interactions energy: -703.052 where: short stacking energy: -297.434 Base-Backbone interact. energy: -0.856 local terms energy: -346.829890 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1060.290102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.290102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.576961 (E_RNA) where: Base-Base interactions energy: -725.597 where: short stacking energy: -296.412 Base-Backbone interact. energy: -0.279 local terms energy: -335.700664 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -98.687 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -982.370424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.370424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.220851 (E_RNA) where: Base-Base interactions energy: -661.749 where: short stacking energy: -282.938 Base-Backbone interact. energy: -1.667 local terms energy: -319.804247 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -66.712 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -842.121676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.121676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.067051 (E_RNA) where: Base-Base interactions energy: -573.180 where: short stacking energy: -249.722 Base-Backbone interact. energy: -0.653 local terms energy: -269.233880 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -759.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.588400 (E_RNA) where: Base-Base interactions energy: -514.299 where: short stacking energy: -212.060 Base-Backbone interact. energy: -2.193 local terms energy: -244.096448 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -713.948797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.948797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.376644 (E_RNA) where: Base-Base interactions energy: -471.187 where: short stacking energy: -218.002 Base-Backbone interact. energy: 1.121 local terms energy: -244.309803 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -696.477454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.477454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.296729 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -209.666 Base-Backbone interact. energy: -2.088 local terms energy: -245.281724 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1226.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.028902 (E_RNA) where: Base-Base interactions energy: -845.806 where: short stacking energy: -384.110 Base-Backbone interact. energy: -0.469 local terms energy: -380.753831 where: bonds (distance) C4'-P energy: -73.024 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -116.736 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1215.806208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.806208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.427160 (E_RNA) where: Base-Base interactions energy: -832.045 where: short stacking energy: -361.969 Base-Backbone interact. energy: 0.239 local terms energy: -384.621479 where: bonds (distance) C4'-P energy: -77.214 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -111.917 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1179.501852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.501852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.496161 (E_RNA) where: Base-Base interactions energy: -818.641 where: short stacking energy: -332.066 Base-Backbone interact. energy: -2.193 local terms energy: -359.661790 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -68.547 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1097.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.748056 (E_RNA) where: Base-Base interactions energy: -758.177 where: short stacking energy: -321.315 Base-Backbone interact. energy: -0.611 local terms energy: -339.959528 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -101.441 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1043.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.169011 (E_RNA) where: Base-Base interactions energy: -695.714 where: short stacking energy: -300.949 Base-Backbone interact. energy: 1.436 local terms energy: -348.890191 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -60.233 tors. eta vs tors. theta energy: -89.011 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -962.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.558908 (E_RNA) where: Base-Base interactions energy: -654.427 where: short stacking energy: -298.895 Base-Backbone interact. energy: -0.889 local terms energy: -307.242657 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -869.893183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.893183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.362798 (E_RNA) where: Base-Base interactions energy: -579.463 where: short stacking energy: -244.388 Base-Backbone interact. energy: -2.178 local terms energy: -288.722359 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -787.118300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.118300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.169816 (E_RNA) where: Base-Base interactions energy: -527.284 where: short stacking energy: -215.740 Base-Backbone interact. energy: 1.182 local terms energy: -262.068359 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -703.074816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.074816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.377429 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -218.285 Base-Backbone interact. energy: -1.441 local terms energy: -248.603948 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -652.521541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.521541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.559361 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -177.849 Base-Backbone interact. energy: 1.736 local terms energy: -235.815899 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1212.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.961250 (E_RNA) where: Base-Base interactions energy: -821.320 where: short stacking energy: -344.946 Base-Backbone interact. energy: -1.354 local terms energy: -390.287472 where: bonds (distance) C4'-P energy: -73.329 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -108.604 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1225.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.059636 (E_RNA) where: Base-Base interactions energy: -852.911 where: short stacking energy: -355.983 Base-Backbone interact. energy: -0.788 local terms energy: -372.360467 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -106.604 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1191.009065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.473772 (E_RNA) where: Base-Base interactions energy: -807.543 where: short stacking energy: -334.435 Base-Backbone interact. energy: -0.062 local terms energy: -383.869170 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -80.336 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -110.439 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1104.242353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.242353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.587644 (E_RNA) where: Base-Base interactions energy: -753.078 where: short stacking energy: -326.775 Base-Backbone interact. energy: -1.099 local terms energy: -350.410526 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -109.021 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1052.831351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.831351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.327077 (E_RNA) where: Base-Base interactions energy: -748.286 where: short stacking energy: -307.788 Base-Backbone interact. energy: -0.413 local terms energy: -304.627681 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -74.092 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -939.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.234089 (E_RNA) where: Base-Base interactions energy: -633.403 where: short stacking energy: -276.051 Base-Backbone interact. energy: -1.426 local terms energy: -305.405192 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -868.143664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.143664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.103965 (E_RNA) where: Base-Base interactions energy: -562.046 where: short stacking energy: -264.518 Base-Backbone interact. energy: -0.757 local terms energy: -306.300852 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -808.249856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.249856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.576315 (E_RNA) where: Base-Base interactions energy: -539.730 where: short stacking energy: -235.910 Base-Backbone interact. energy: -1.097 local terms energy: -267.749484 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -728.988759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.988759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.830575 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -197.989 Base-Backbone interact. energy: -1.965 local terms energy: -257.218621 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -672.677614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.441513 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -189.001 Base-Backbone interact. energy: -0.957 local terms energy: -259.573303 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1210.089279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.495316 (E_RNA) where: Base-Base interactions energy: -840.908 where: short stacking energy: -369.451 Base-Backbone interact. energy: -0.592 local terms energy: -368.995687 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -116.022 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1211.735338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.735338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.315793 (E_RNA) where: Base-Base interactions energy: -827.215 where: short stacking energy: -351.993 Base-Backbone interact. energy: -2.775 local terms energy: -382.325761 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -75.837 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -106.099 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1195.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.093206 (E_RNA) where: Base-Base interactions energy: -815.496 where: short stacking energy: -355.720 Base-Backbone interact. energy: -0.521 local terms energy: -380.076271 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -59.530 tors. eta vs tors. theta energy: -113.213 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1055.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.371247 (E_RNA) where: Base-Base interactions energy: -715.919 where: short stacking energy: -306.791 Base-Backbone interact. energy: -0.483 local terms energy: -339.969677 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1044.591306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.591306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.089395 (E_RNA) where: Base-Base interactions energy: -727.020 where: short stacking energy: -323.649 Base-Backbone interact. energy: -0.589 local terms energy: -317.480710 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -99.360 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -874.909172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.909172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.984855 (E_RNA) where: Base-Base interactions energy: -583.971 where: short stacking energy: -269.223 Base-Backbone interact. energy: -0.379 local terms energy: -291.635644 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -840.412595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.412595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.723449 (E_RNA) where: Base-Base interactions energy: -549.073 where: short stacking energy: -238.447 Base-Backbone interact. energy: -2.340 local terms energy: -290.310930 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -827.733063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.733063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.356661 (E_RNA) where: Base-Base interactions energy: -542.382 where: short stacking energy: -216.953 Base-Backbone interact. energy: -0.255 local terms energy: -285.719623 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -669.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.104537 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -173.047 Base-Backbone interact. energy: -1.426 local terms energy: -236.421726 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -705.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.274547 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -179.203 Base-Backbone interact. energy: -1.334 local terms energy: -256.212895 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1225.209596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.209596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.887536 (E_RNA) where: Base-Base interactions energy: -833.829 where: short stacking energy: -367.811 Base-Backbone interact. energy: -0.429 local terms energy: -391.629600 where: bonds (distance) C4'-P energy: -75.110 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -115.407 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1208.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.957777 (E_RNA) where: Base-Base interactions energy: -831.734 where: short stacking energy: -351.864 Base-Backbone interact. energy: -0.576 local terms energy: -377.647614 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -80.243 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -108.900 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1199.035990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.035990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.573609 (E_RNA) where: Base-Base interactions energy: -828.601 where: short stacking energy: -348.128 Base-Backbone interact. energy: -1.825 local terms energy: -369.147661 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -67.392 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -109.235 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1033.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.780685 (E_RNA) where: Base-Base interactions energy: -696.659 where: short stacking energy: -308.629 Base-Backbone interact. energy: -0.846 local terms energy: -336.275516 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -74.248 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1046.692087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.704639 (E_RNA) where: Base-Base interactions energy: -720.846 where: short stacking energy: -295.274 Base-Backbone interact. energy: -0.798 local terms energy: -326.060123 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -91.438 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -873.571635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.571635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.951521 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -240.955 Base-Backbone interact. energy: -0.631 local terms energy: -302.902003 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -855.342981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.112091 (E_RNA) where: Base-Base interactions energy: -571.101 where: short stacking energy: -243.092 Base-Backbone interact. energy: -0.922 local terms energy: -284.088763 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -821.743738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.743738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.740414 (E_RNA) where: Base-Base interactions energy: -538.891 where: short stacking energy: -228.503 Base-Backbone interact. energy: -2.373 local terms energy: -283.476352 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -701.192695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.192695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.473333 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -205.037 Base-Backbone interact. energy: 1.804 local terms energy: -252.178631 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -673.746654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.746654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651168 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -182.544 Base-Backbone interact. energy: 3.968 local terms energy: -252.421935 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1213.583896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.583896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.961259 (E_RNA) where: Base-Base interactions energy: -842.970 where: short stacking energy: -362.165 Base-Backbone interact. energy: -0.431 local terms energy: -370.560523 where: bonds (distance) C4'-P energy: -69.749 bonds (distance) P-C4' energy: -77.903 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -106.269 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1217.149950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.149950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.325019 (E_RNA) where: Base-Base interactions energy: -825.971 where: short stacking energy: -352.956 Base-Backbone interact. energy: -0.930 local terms energy: -390.424492 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1174.524378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.524378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.722744 (E_RNA) where: Base-Base interactions energy: -827.557 where: short stacking energy: -321.544 Base-Backbone interact. energy: -0.640 local terms energy: -346.525399 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -97.665 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1092.743836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.743836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.300644 (E_RNA) where: Base-Base interactions energy: -744.677 where: short stacking energy: -330.073 Base-Backbone interact. energy: -1.051 local terms energy: -347.572867 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1003.374270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.374270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.962096 (E_RNA) where: Base-Base interactions energy: -687.361 where: short stacking energy: -291.031 Base-Backbone interact. energy: -2.077 local terms energy: -314.523840 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -897.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.121063 (E_RNA) where: Base-Base interactions energy: -611.392 where: short stacking energy: -247.142 Base-Backbone interact. energy: -1.355 local terms energy: -285.374126 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -832.526526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.526526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.493131 (E_RNA) where: Base-Base interactions energy: -544.386 where: short stacking energy: -232.027 Base-Backbone interact. energy: 0.295 local terms energy: -289.402330 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -782.236706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.236706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.256100 (E_RNA) where: Base-Base interactions energy: -502.083 where: short stacking energy: -216.291 Base-Backbone interact. energy: -0.733 local terms energy: -280.439977 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -690.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.869519 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -193.814 Base-Backbone interact. energy: 0.343 local terms energy: -254.593542 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -694.938076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.938076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.329559 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -191.277 Base-Backbone interact. energy: -1.507 local terms energy: -256.246892 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1224.266377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.266377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.507368 (E_RNA) where: Base-Base interactions energy: -839.932 where: short stacking energy: -362.380 Base-Backbone interact. energy: -0.565 local terms energy: -384.010578 where: bonds (distance) C4'-P energy: -65.877 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -110.949 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1196.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.169010 (E_RNA) where: Base-Base interactions energy: -822.978 where: short stacking energy: -350.621 Base-Backbone interact. energy: 0.022 local terms energy: -374.213583 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -72.835 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -105.959 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1121.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.374617 (E_RNA) where: Base-Base interactions energy: -747.074 where: short stacking energy: -324.504 Base-Backbone interact. energy: -0.812 local terms energy: -373.488808 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -81.062 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -93.784 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1120.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.694710 (E_RNA) where: Base-Base interactions energy: -791.277 where: short stacking energy: -317.047 Base-Backbone interact. energy: -0.064 local terms energy: -329.353801 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1024.190470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.190470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.876890 (E_RNA) where: Base-Base interactions energy: -685.055 where: short stacking energy: -288.053 Base-Backbone interact. energy: -0.592 local terms energy: -339.229974 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -94.444 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -897.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.941933 (E_RNA) where: Base-Base interactions energy: -582.464 where: short stacking energy: -245.817 Base-Backbone interact. energy: -1.369 local terms energy: -314.108523 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -813.925924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.925924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.142191 (E_RNA) where: Base-Base interactions energy: -532.963 where: short stacking energy: -224.675 Base-Backbone interact. energy: 3.893 local terms energy: -286.071463 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -790.408685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.408685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.729332 (E_RNA) where: Base-Base interactions energy: -506.905 where: short stacking energy: -219.361 Base-Backbone interact. energy: 0.844 local terms energy: -284.668086 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -752.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.505623 (E_RNA) where: Base-Base interactions energy: -490.068 where: short stacking energy: -221.396 Base-Backbone interact. energy: -0.534 local terms energy: -262.903794 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -677.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.729381 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -190.287 Base-Backbone interact. energy: 0.404 local terms energy: -256.796996 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1243.286126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.933783 (E_RNA) where: Base-Base interactions energy: -846.992 where: short stacking energy: -363.891 Base-Backbone interact. energy: -0.821 local terms energy: -396.120707 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -80.918 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1171.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.249011 (E_RNA) where: Base-Base interactions energy: -808.821 where: short stacking energy: -346.216 Base-Backbone interact. energy: -0.952 local terms energy: -362.475883 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -75.279 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -104.211 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1166.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.394185 (E_RNA) where: Base-Base interactions energy: -799.786 where: short stacking energy: -341.445 Base-Backbone interact. energy: -1.909 local terms energy: -365.698728 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -110.554 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1049.694392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.694392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.769628 (E_RNA) where: Base-Base interactions energy: -706.598 where: short stacking energy: -315.480 Base-Backbone interact. energy: 0.116 local terms energy: -343.287944 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1087.753152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.753152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.322706 (E_RNA) where: Base-Base interactions energy: -742.749 where: short stacking energy: -306.475 Base-Backbone interact. energy: -1.355 local terms energy: -344.218024 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -913.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.183258 (E_RNA) where: Base-Base interactions energy: -614.834 where: short stacking energy: -266.616 Base-Backbone interact. energy: -1.319 local terms energy: -298.030415 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -818.021110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.237117 (E_RNA) where: Base-Base interactions energy: -543.106 where: short stacking energy: -226.905 Base-Backbone interact. energy: 3.315 local terms energy: -278.446221 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -762.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.565309 (E_RNA) where: Base-Base interactions energy: -482.848 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.549 local terms energy: -280.168258 where: bonds (distance) C4'-P energy: -71.291 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -762.153611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.153611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.733258 (E_RNA) where: Base-Base interactions energy: -525.631 where: short stacking energy: -222.402 Base-Backbone interact. energy: 2.385 local terms energy: -240.487516 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -677.402661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.402661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.145512 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -197.733 Base-Backbone interact. energy: -1.740 local terms energy: -235.881266 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1197.027900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.027900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.521302 (E_RNA) where: Base-Base interactions energy: -813.467 where: short stacking energy: -333.505 Base-Backbone interact. energy: -1.634 local terms energy: -382.420611 where: bonds (distance) C4'-P energy: -75.815 bonds (distance) P-C4' energy: -70.711 flat angles C4'-P-C4' energy: -80.768 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -101.053 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1228.762601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.762601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.917969 (E_RNA) where: Base-Base interactions energy: -861.683 where: short stacking energy: -359.043 Base-Backbone interact. energy: -1.845 local terms energy: -365.389712 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -106.649 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1160.740642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.740642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.060606 (E_RNA) where: Base-Base interactions energy: -811.517 where: short stacking energy: -337.053 Base-Backbone interact. energy: -0.955 local terms energy: -348.588675 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1065.886472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.886472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.595310 (E_RNA) where: Base-Base interactions energy: -719.960 where: short stacking energy: -311.143 Base-Backbone interact. energy: 0.425 local terms energy: -347.059883 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -94.335 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1084.711053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.711053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.107218 (E_RNA) where: Base-Base interactions energy: -736.420 where: short stacking energy: -299.432 Base-Backbone interact. energy: 0.667 local terms energy: -349.353635 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -81.446 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -925.877931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.877931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.262657 (E_RNA) where: Base-Base interactions energy: -612.295 where: short stacking energy: -280.352 Base-Backbone interact. energy: 0.089 local terms energy: -314.055825 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -826.890527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.890527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.953220 (E_RNA) where: Base-Base interactions energy: -557.193 where: short stacking energy: -240.643 Base-Backbone interact. energy: -1.747 local terms energy: -269.013398 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -769.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.924907 (E_RNA) where: Base-Base interactions energy: -481.268 where: short stacking energy: -215.619 Base-Backbone interact. energy: 0.998 local terms energy: -289.655029 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -788.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.623399 (E_RNA) where: Base-Base interactions energy: -511.371 where: short stacking energy: -227.619 Base-Backbone interact. energy: -0.486 local terms energy: -277.766443 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -683.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956420 (E_RNA) where: Base-Base interactions energy: -466.543 where: short stacking energy: -192.638 Base-Backbone interact. energy: 0.065 local terms energy: -217.478370 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1196.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.356041 (E_RNA) where: Base-Base interactions energy: -821.999 where: short stacking energy: -355.884 Base-Backbone interact. energy: -2.059 local terms energy: -372.298396 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -79.833 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -104.405 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1224.673874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.673874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.993741 (E_RNA) where: Base-Base interactions energy: -849.638 where: short stacking energy: -360.019 Base-Backbone interact. energy: -0.933 local terms energy: -374.423118 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1175.493902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.493902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.806817 (E_RNA) where: Base-Base interactions energy: -804.397 where: short stacking energy: -354.158 Base-Backbone interact. energy: -1.000 local terms energy: -370.410049 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -114.612 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1115.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.696679 (E_RNA) where: Base-Base interactions energy: -769.405 where: short stacking energy: -331.924 Base-Backbone interact. energy: -0.862 local terms energy: -345.429164 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -101.853 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1024.692281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.692281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.500685 (E_RNA) where: Base-Base interactions energy: -691.284 where: short stacking energy: -313.981 Base-Backbone interact. energy: -0.484 local terms energy: -333.732586 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -95.985 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -952.990115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.990115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.561475 (E_RNA) where: Base-Base interactions energy: -621.078 where: short stacking energy: -281.379 Base-Backbone interact. energy: 0.925 local terms energy: -333.408950 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -841.094513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.094513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.641635 (E_RNA) where: Base-Base interactions energy: -546.979 where: short stacking energy: -242.682 Base-Backbone interact. energy: -1.466 local terms energy: -293.196412 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -790.924357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.924357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.213313 (E_RNA) where: Base-Base interactions energy: -502.229 where: short stacking energy: -217.006 Base-Backbone interact. energy: -1.896 local terms energy: -289.088715 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -768.961369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.961369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.129410 (E_RNA) where: Base-Base interactions energy: -491.067 where: short stacking energy: -216.963 Base-Backbone interact. energy: -2.164 local terms energy: -276.898194 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -682.553377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.553377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.339442 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -195.597 Base-Backbone interact. energy: 1.409 local terms energy: -238.362795 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1245.549074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.549074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.868567 (E_RNA) where: Base-Base interactions energy: -856.482 where: short stacking energy: -373.428 Base-Backbone interact. energy: 0.208 local terms energy: -389.594296 where: bonds (distance) C4'-P energy: -71.303 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -80.871 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -120.265 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1184.801255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.801255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.898230 (E_RNA) where: Base-Base interactions energy: -810.042 where: short stacking energy: -341.732 Base-Backbone interact. energy: -0.808 local terms energy: -374.048880 where: bonds (distance) C4'-P energy: -67.861 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1181.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.064653 (E_RNA) where: Base-Base interactions energy: -821.429 where: short stacking energy: -357.571 Base-Backbone interact. energy: -0.456 local terms energy: -360.179349 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -112.407 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1116.023341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.023341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.350077 (E_RNA) where: Base-Base interactions energy: -772.073 where: short stacking energy: -326.321 Base-Backbone interact. energy: -1.586 local terms energy: -342.691591 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -98.316 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1032.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.849904 (E_RNA) where: Base-Base interactions energy: -705.888 where: short stacking energy: -281.087 Base-Backbone interact. energy: -1.320 local terms energy: -326.641901 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -976.669260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.669260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.350020 (E_RNA) where: Base-Base interactions energy: -659.785 where: short stacking energy: -288.459 Base-Backbone interact. energy: 6.363 local terms energy: -323.928562 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -819.203605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.203605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.838439 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -214.809 Base-Backbone interact. energy: -1.378 local terms energy: -288.880908 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -836.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.496175 (E_RNA) where: Base-Base interactions energy: -556.864 where: short stacking energy: -228.027 Base-Backbone interact. energy: -0.942 local terms energy: -279.689982 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -788.970553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.970553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.448248 (E_RNA) where: Base-Base interactions energy: -499.582 where: short stacking energy: -226.424 Base-Backbone interact. energy: -1.089 local terms energy: -289.777631 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -674.879867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.879867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.467528 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -179.313 Base-Backbone interact. energy: -1.445 local terms energy: -253.517266 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1242.513744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.513744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.599444 (E_RNA) where: Base-Base interactions energy: -848.923 where: short stacking energy: -371.380 Base-Backbone interact. energy: -1.192 local terms energy: -393.483766 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -79.932 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -113.064 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1191.048009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.048009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.329717 (E_RNA) where: Base-Base interactions energy: -823.620 where: short stacking energy: -354.359 Base-Backbone interact. energy: -0.355 local terms energy: -367.354562 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -112.279 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1137.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.637231 (E_RNA) where: Base-Base interactions energy: -780.375 where: short stacking energy: -335.150 Base-Backbone interact. energy: -1.312 local terms energy: -356.950660 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1114.799791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.799791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.792480 (E_RNA) where: Base-Base interactions energy: -750.320 where: short stacking energy: -336.457 Base-Backbone interact. energy: -0.847 local terms energy: -364.625445 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1014.966311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.966311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.416931 (E_RNA) where: Base-Base interactions energy: -694.806 where: short stacking energy: -297.755 Base-Backbone interact. energy: -0.489 local terms energy: -320.122590 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -96.853 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -954.873406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.873406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.538276 (E_RNA) where: Base-Base interactions energy: -618.386 where: short stacking energy: -285.686 Base-Backbone interact. energy: -0.671 local terms energy: -336.481290 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -797.899401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.899401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.778429 (E_RNA) where: Base-Base interactions energy: -531.527 where: short stacking energy: -236.770 Base-Backbone interact. energy: 6.699 local terms energy: -273.950670 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -786.115583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.115583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.128049 (E_RNA) where: Base-Base interactions energy: -512.690 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.090 local terms energy: -276.348056 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -795.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.611856 (E_RNA) where: Base-Base interactions energy: -525.808 where: short stacking energy: -225.921 Base-Backbone interact. energy: -0.056 local terms energy: -270.748132 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -699.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.533591 (E_RNA) where: Base-Base interactions energy: -469.477 where: short stacking energy: -185.357 Base-Backbone interact. energy: -0.867 local terms energy: -230.189423 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1239.743369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.743369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.069194 (E_RNA) where: Base-Base interactions energy: -845.227 where: short stacking energy: -372.329 Base-Backbone interact. energy: -1.157 local terms energy: -393.685350 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -79.095 flat angles C4'-P-C4' energy: -78.528 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -120.349 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1203.807815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.807815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.666040 (E_RNA) where: Base-Base interactions energy: -822.044 where: short stacking energy: -368.709 Base-Backbone interact. energy: -0.887 local terms energy: -381.734771 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -115.691 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1141.732499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.732499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.284333 (E_RNA) where: Base-Base interactions energy: -780.455 where: short stacking energy: -321.209 Base-Backbone interact. energy: -1.679 local terms energy: -360.150025 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -101.461 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1128.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.449305 (E_RNA) where: Base-Base interactions energy: -782.593 where: short stacking energy: -333.940 Base-Backbone interact. energy: -0.697 local terms energy: -345.159718 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -99.085 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1001.613878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.613878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.051759 (E_RNA) where: Base-Base interactions energy: -683.944 where: short stacking energy: -279.635 Base-Backbone interact. energy: -1.982 local terms energy: -316.125785 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -960.151948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.151948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.106887 (E_RNA) where: Base-Base interactions energy: -648.794 where: short stacking energy: -284.576 Base-Backbone interact. energy: -0.848 local terms energy: -311.464899 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -814.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.849811 (E_RNA) where: Base-Base interactions energy: -544.157 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.060 local terms energy: -270.632735 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -773.297517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.297517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.147784 (E_RNA) where: Base-Base interactions energy: -510.858 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.741 local terms energy: -261.549483 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -810.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.515965 (E_RNA) where: Base-Base interactions energy: -520.234 where: short stacking energy: -212.356 Base-Backbone interact. energy: -0.490 local terms energy: -290.792661 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -679.367188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.367188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.272505 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -179.039 Base-Backbone interact. energy: -0.900 local terms energy: -254.165195 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1234.825689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.063235 (E_RNA) where: Base-Base interactions energy: -837.808 where: short stacking energy: -362.647 Base-Backbone interact. energy: -2.969 local terms energy: -394.285824 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -116.627 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1198.327774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.327774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.853151 (E_RNA) where: Base-Base interactions energy: -799.856 where: short stacking energy: -358.844 Base-Backbone interact. energy: -1.181 local terms energy: -397.815825 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -118.497 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1147.560149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.560149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.752494 (E_RNA) where: Base-Base interactions energy: -769.499 where: short stacking energy: -311.766 Base-Backbone interact. energy: -1.739 local terms energy: -376.514582 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -80.612 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -100.548 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1128.423289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.423289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.907604 (E_RNA) where: Base-Base interactions energy: -781.905 where: short stacking energy: -333.103 Base-Backbone interact. energy: -1.701 local terms energy: -345.301390 where: bonds (distance) C4'-P energy: -69.714 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -91.298 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1050.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.802674 (E_RNA) where: Base-Base interactions energy: -721.970 where: short stacking energy: -301.635 Base-Backbone interact. energy: -0.564 local terms energy: -328.269526 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -917.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.403205 (E_RNA) where: Base-Base interactions energy: -607.016 where: short stacking energy: -258.028 Base-Backbone interact. energy: -1.813 local terms energy: -308.574214 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -834.490335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.490335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.949650 (E_RNA) where: Base-Base interactions energy: -554.764 where: short stacking energy: -235.657 Base-Backbone interact. energy: -1.131 local terms energy: -281.054728 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -795.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.702068 (E_RNA) where: Base-Base interactions energy: -523.931 where: short stacking energy: -211.204 Base-Backbone interact. energy: -0.662 local terms energy: -272.109885 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -723.650451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.650451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.168290 (E_RNA) where: Base-Base interactions energy: -472.016 where: short stacking energy: -197.963 Base-Backbone interact. energy: 0.719 local terms energy: -253.871202 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -652.660972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.660972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.795967 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -191.234 Base-Backbone interact. energy: -1.055 local terms energy: -241.994341 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1245.291973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.291973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.091830 (E_RNA) where: Base-Base interactions energy: -856.141 where: short stacking energy: -368.906 Base-Backbone interact. energy: -0.037 local terms energy: -389.913643 where: bonds (distance) C4'-P energy: -71.122 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -60.463 tors. eta vs tors. theta energy: -110.833 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1171.967408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.967408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.079862 (E_RNA) where: Base-Base interactions energy: -795.282 where: short stacking energy: -332.271 Base-Backbone interact. energy: -0.483 local terms energy: -377.314967 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -99.996 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1132.541061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.541061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.217688 (E_RNA) where: Base-Base interactions energy: -778.245 where: short stacking energy: -314.397 Base-Backbone interact. energy: -0.879 local terms energy: -354.093605 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -98.961 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1102.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.266776 (E_RNA) where: Base-Base interactions energy: -748.571 where: short stacking energy: -312.438 Base-Backbone interact. energy: -0.739 local terms energy: -353.955946 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -61.196 tors. eta vs tors. theta energy: -86.358 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -980.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.789620 (E_RNA) where: Base-Base interactions energy: -652.845 where: short stacking energy: -305.685 Base-Backbone interact. energy: -1.962 local terms energy: -326.982192 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -94.032 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1021.386014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.294922 (E_RNA) where: Base-Base interactions energy: -706.114 where: short stacking energy: -307.490 Base-Backbone interact. energy: -0.462 local terms energy: -315.718372 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -841.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.908825 (E_RNA) where: Base-Base interactions energy: -551.111 where: short stacking energy: -252.471 Base-Backbone interact. energy: -2.404 local terms energy: -289.393618 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -824.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.326000 (E_RNA) where: Base-Base interactions energy: -551.790 where: short stacking energy: -252.895 Base-Backbone interact. energy: -1.638 local terms energy: -271.897864 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -686.000908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.000908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.047300 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -214.282 Base-Backbone interact. energy: 0.287 local terms energy: -235.914799 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -702.696460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.696460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.768566 (E_RNA) where: Base-Base interactions energy: -462.007 where: short stacking energy: -210.867 Base-Backbone interact. energy: -0.037 local terms energy: -241.724564 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1235.018551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.018551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.583318 (E_RNA) where: Base-Base interactions energy: -846.796 where: short stacking energy: -377.367 Base-Backbone interact. energy: -1.123 local terms energy: -387.664791 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -117.854 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1182.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.954517 (E_RNA) where: Base-Base interactions energy: -804.170 where: short stacking energy: -364.359 Base-Backbone interact. energy: -1.255 local terms energy: -377.529567 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -79.307 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -116.072 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1137.852366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.852366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.393125 (E_RNA) where: Base-Base interactions energy: -796.050 where: short stacking energy: -341.917 Base-Backbone interact. energy: -1.621 local terms energy: -340.722502 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -69.815 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -97.479 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1140.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.442738 (E_RNA) where: Base-Base interactions energy: -778.596 where: short stacking energy: -312.193 Base-Backbone interact. energy: -0.840 local terms energy: -361.006254 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -96.537 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -967.475488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.475488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.798935 (E_RNA) where: Base-Base interactions energy: -656.415 where: short stacking energy: -308.997 Base-Backbone interact. energy: 0.110 local terms energy: -312.493735 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1000.910847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.910847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.858075 (E_RNA) where: Base-Base interactions energy: -680.844 where: short stacking energy: -289.407 Base-Backbone interact. energy: 0.395 local terms energy: -321.409106 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -827.560390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.560390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.308868 (E_RNA) where: Base-Base interactions energy: -530.182 where: short stacking energy: -234.359 Base-Backbone interact. energy: 1.554 local terms energy: -299.680496 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -809.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.691126 (E_RNA) where: Base-Base interactions energy: -521.394 where: short stacking energy: -221.409 Base-Backbone interact. energy: 1.772 local terms energy: -291.069068 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -706.161952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.161952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.038766 (E_RNA) where: Base-Base interactions energy: -479.719 where: short stacking energy: -210.411 Base-Backbone interact. energy: 2.807 local terms energy: -236.126767 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -702.436958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.808865 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -196.103 Base-Backbone interact. energy: -0.264 local terms energy: -269.748823 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1233.968912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.968912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.450922 (E_RNA) where: Base-Base interactions energy: -837.930 where: short stacking energy: -357.167 Base-Backbone interact. energy: -0.517 local terms energy: -396.004186 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -78.339 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1163.936941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.936941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.851912 (E_RNA) where: Base-Base interactions energy: -804.150 where: short stacking energy: -355.296 Base-Backbone interact. energy: -1.465 local terms energy: -359.237400 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -114.127 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1150.371663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.371663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.652085 (E_RNA) where: Base-Base interactions energy: -793.815 where: short stacking energy: -330.090 Base-Backbone interact. energy: -0.142 local terms energy: -356.694904 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1135.805155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.805155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.150701 (E_RNA) where: Base-Base interactions energy: -801.153 where: short stacking energy: -322.992 Base-Backbone interact. energy: -1.431 local terms energy: -334.566310 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -77.022 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1042.696638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.696638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.161720 (E_RNA) where: Base-Base interactions energy: -710.584 where: short stacking energy: -285.142 Base-Backbone interact. energy: 0.713 local terms energy: -333.290625 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -992.045399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.045399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.465602 (E_RNA) where: Base-Base interactions energy: -669.292 where: short stacking energy: -291.323 Base-Backbone interact. energy: -1.164 local terms energy: -322.009077 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -92.923 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -873.754234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.754234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.915419 (E_RNA) where: Base-Base interactions energy: -578.278 where: short stacking energy: -244.526 Base-Backbone interact. energy: -1.584 local terms energy: -294.053236 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -803.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.770694 (E_RNA) where: Base-Base interactions energy: -518.358 where: short stacking energy: -222.211 Base-Backbone interact. energy: -2.456 local terms energy: -283.956857 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -691.946663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.946663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.578442 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -205.766 Base-Backbone interact. energy: -1.188 local terms energy: -247.841043 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -714.232562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.023809 (E_RNA) where: Base-Base interactions energy: -476.436 where: short stacking energy: -193.326 Base-Backbone interact. energy: 2.329 local terms energy: -240.916699 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1233.664986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.664986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.241015 (E_RNA) where: Base-Base interactions energy: -835.579 where: short stacking energy: -348.187 Base-Backbone interact. energy: 2.667 local terms energy: -401.329134 where: bonds (distance) C4'-P energy: -79.025 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1192.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.063915 (E_RNA) where: Base-Base interactions energy: -815.588 where: short stacking energy: -351.112 Base-Backbone interact. energy: 1.033 local terms energy: -378.508933 where: bonds (distance) C4'-P energy: -68.770 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -111.653 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1164.686564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.386499 (E_RNA) where: Base-Base interactions energy: -815.306 where: short stacking energy: -320.284 Base-Backbone interact. energy: -0.382 local terms energy: -349.698403 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -99.714 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1127.240526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.240526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.373394 (E_RNA) where: Base-Base interactions energy: -777.368 where: short stacking energy: -320.398 Base-Backbone interact. energy: -1.238 local terms energy: -348.766706 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -99.174 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1073.949699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.949699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.657411 (E_RNA) where: Base-Base interactions energy: -744.164 where: short stacking energy: -316.959 Base-Backbone interact. energy: -1.274 local terms energy: -329.219916 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -96.526 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -970.729853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.729853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.126275 (E_RNA) where: Base-Base interactions energy: -645.352 where: short stacking energy: -277.592 Base-Backbone interact. energy: -0.962 local terms energy: -324.812599 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -85.039 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -832.940602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.940602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.933187 (E_RNA) where: Base-Base interactions energy: -550.474 where: short stacking energy: -230.863 Base-Backbone interact. energy: -1.131 local terms energy: -282.328021 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -707.526701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.526701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.380143 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.736 local terms energy: -257.406976 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -767.524362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.524362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.607914 (E_RNA) where: Base-Base interactions energy: -509.171 where: short stacking energy: -211.976 Base-Backbone interact. energy: -1.432 local terms energy: -258.005064 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -747.310277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.801621 (E_RNA) where: Base-Base interactions energy: -495.056 where: short stacking energy: -221.811 Base-Backbone interact. energy: 2.678 local terms energy: -255.423113 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1196.250516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.804640 (E_RNA) where: Base-Base interactions energy: -817.779 where: short stacking energy: -369.514 Base-Backbone interact. energy: -0.597 local terms energy: -378.428084 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -111.686 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1210.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.060280 (E_RNA) where: Base-Base interactions energy: -827.396 where: short stacking energy: -364.438 Base-Backbone interact. energy: -1.535 local terms energy: -382.128836 where: bonds (distance) C4'-P energy: -76.099 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -110.986 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1155.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.991789 (E_RNA) where: Base-Base interactions energy: -799.593 where: short stacking energy: -321.743 Base-Backbone interact. energy: -3.138 local terms energy: -353.261056 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -98.888 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1109.811160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.811160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.452775 (E_RNA) where: Base-Base interactions energy: -757.414 where: short stacking energy: -337.535 Base-Backbone interact. energy: -0.219 local terms energy: -352.820285 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1062.360110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.656005 (E_RNA) where: Base-Base interactions energy: -723.316 where: short stacking energy: -305.064 Base-Backbone interact. energy: 1.682 local terms energy: -341.022226 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -100.315 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -970.522649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.522649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247668 (E_RNA) where: Base-Base interactions energy: -645.333 where: short stacking energy: -263.708 Base-Backbone interact. energy: -1.465 local terms energy: -324.449598 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -738.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.128347 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -213.058 Base-Backbone interact. energy: -1.020 local terms energy: -268.970137 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -814.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.159425 (E_RNA) where: Base-Base interactions energy: -537.817 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.966 local terms energy: -276.376460 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -731.199266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.199266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.392816 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -218.283 Base-Backbone interact. energy: -1.806 local terms energy: -245.819797 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -683.491299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.491299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.947681 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -183.518 Base-Backbone interact. energy: -3.062 local terms energy: -246.776347 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1210.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.040502 (E_RNA) where: Base-Base interactions energy: -827.671 where: short stacking energy: -350.498 Base-Backbone interact. energy: -1.724 local terms energy: -383.645365 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1188.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.543188 (E_RNA) where: Base-Base interactions energy: -828.972 where: short stacking energy: -314.965 Base-Backbone interact. energy: -1.149 local terms energy: -358.421997 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -105.915 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1195.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.495132 (E_RNA) where: Base-Base interactions energy: -836.921 where: short stacking energy: -362.557 Base-Backbone interact. energy: -0.318 local terms energy: -359.256031 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -113.805 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1109.626359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.626359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.086575 (E_RNA) where: Base-Base interactions energy: -765.328 where: short stacking energy: -331.458 Base-Backbone interact. energy: -1.732 local terms energy: -343.026300 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1030.817827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.817827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.167181 (E_RNA) where: Base-Base interactions energy: -713.777 where: short stacking energy: -293.635 Base-Backbone interact. energy: -0.481 local terms energy: -316.909229 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -952.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.435808 (E_RNA) where: Base-Base interactions energy: -619.098 where: short stacking energy: -271.720 Base-Backbone interact. energy: 0.004 local terms energy: -335.341990 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -785.663579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.663579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.191260 (E_RNA) where: Base-Base interactions energy: -512.265 where: short stacking energy: -210.602 Base-Backbone interact. energy: -1.173 local terms energy: -272.753112 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -790.518996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.518996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.640879 (E_RNA) where: Base-Base interactions energy: -532.137 where: short stacking energy: -228.333 Base-Backbone interact. energy: -2.560 local terms energy: -256.943835 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -758.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.849199 (E_RNA) where: Base-Base interactions energy: -504.096 where: short stacking energy: -207.142 Base-Backbone interact. energy: 1.221 local terms energy: -255.974427 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -645.878432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.878432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155314 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -181.376 Base-Backbone interact. energy: 2.480 local terms energy: -226.038630 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1217.832898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.832898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.163640 (E_RNA) where: Base-Base interactions energy: -837.906 where: short stacking energy: -332.885 Base-Backbone interact. energy: -2.260 local terms energy: -377.997220 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1178.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.410535 (E_RNA) where: Base-Base interactions energy: -804.666 where: short stacking energy: -370.862 Base-Backbone interact. energy: -0.116 local terms energy: -373.629155 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -90.167 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -112.857 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1160.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.338846 (E_RNA) where: Base-Base interactions energy: -781.806 where: short stacking energy: -344.030 Base-Backbone interact. energy: -0.947 local terms energy: -378.585936 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -111.416 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1115.484462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.484462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.874095 (E_RNA) where: Base-Base interactions energy: -764.724 where: short stacking energy: -325.957 Base-Backbone interact. energy: -1.474 local terms energy: -349.675774 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -80.065 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -95.873 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1049.826793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.826793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.116338 (E_RNA) where: Base-Base interactions energy: -746.396 where: short stacking energy: -309.247 Base-Backbone interact. energy: -0.795 local terms energy: -302.924648 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -979.685399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.685399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.709619 (E_RNA) where: Base-Base interactions energy: -660.978 where: short stacking energy: -305.351 Base-Backbone interact. energy: -0.384 local terms energy: -319.347965 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -95.017 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -844.521887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.521887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.014804 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -253.499 Base-Backbone interact. energy: -0.393 local terms energy: -269.489639 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -698.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.693387 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -198.191 Base-Backbone interact. energy: -2.559 local terms energy: -253.636381 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -722.496464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.496464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.278104 (E_RNA) where: Base-Base interactions energy: -468.042 where: short stacking energy: -201.565 Base-Backbone interact. energy: 1.523 local terms energy: -256.759848 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -68.359 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -676.485894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.485894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.419257 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -201.113 Base-Backbone interact. energy: -0.698 local terms energy: -231.719837 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1205.113392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.113392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.312970 (E_RNA) where: Base-Base interactions energy: -841.287 where: short stacking energy: -333.421 Base-Backbone interact. energy: -0.250 local terms energy: -363.775283 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -108.219 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1195.299816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.299816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.976766 (E_RNA) where: Base-Base interactions energy: -833.220 where: short stacking energy: -350.071 Base-Backbone interact. energy: -1.162 local terms energy: -361.595336 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -110.314 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1166.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.793632 (E_RNA) where: Base-Base interactions energy: -772.815 where: short stacking energy: -337.392 Base-Backbone interact. energy: -0.843 local terms energy: -393.135754 where: bonds (distance) C4'-P energy: -78.565 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1107.791972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.791972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.994478 (E_RNA) where: Base-Base interactions energy: -762.350 where: short stacking energy: -300.942 Base-Backbone interact. energy: -0.032 local terms energy: -346.612273 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -72.344 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -93.425 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1055.778765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.778765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.508067 (E_RNA) where: Base-Base interactions energy: -722.706 where: short stacking energy: -314.674 Base-Backbone interact. energy: 0.561 local terms energy: -334.363891 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -98.227 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -936.559372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.559372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.523895 (E_RNA) where: Base-Base interactions energy: -623.431 where: short stacking energy: -268.469 Base-Backbone interact. energy: 0.105 local terms energy: -314.197873 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -847.231575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.231575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.251603 (E_RNA) where: Base-Base interactions energy: -538.124 where: short stacking energy: -237.765 Base-Backbone interact. energy: -0.698 local terms energy: -309.430054 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -70.064 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -710.433992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.433992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.015396 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -201.340 Base-Backbone interact. energy: 3.516 local terms energy: -266.034225 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -682.980457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.980457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.178881 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -198.763 Base-Backbone interact. energy: 0.465 local terms energy: -238.796826 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -642.530764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.530764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.747064 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -162.554 Base-Backbone interact. energy: -1.224 local terms energy: -237.670308 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1219.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.760217 (E_RNA) where: Base-Base interactions energy: -830.557 where: short stacking energy: -364.245 Base-Backbone interact. energy: -0.509 local terms energy: -388.694347 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -80.583 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -114.165 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1189.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.499302 (E_RNA) where: Base-Base interactions energy: -804.264 where: short stacking energy: -343.378 Base-Backbone interact. energy: 0.454 local terms energy: -385.689137 where: bonds (distance) C4'-P energy: -67.056 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -111.281 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1158.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.476210 (E_RNA) where: Base-Base interactions energy: -807.124 where: short stacking energy: -324.541 Base-Backbone interact. energy: -0.682 local terms energy: -350.670325 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -100.796 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1120.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.259373 (E_RNA) where: Base-Base interactions energy: -761.223 where: short stacking energy: -337.915 Base-Backbone interact. energy: -0.222 local terms energy: -359.813719 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -52.016 tors. eta vs tors. theta energy: -102.839 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1050.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.415106 (E_RNA) where: Base-Base interactions energy: -738.079 where: short stacking energy: -312.009 Base-Backbone interact. energy: -1.856 local terms energy: -310.479692 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -941.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.402180 (E_RNA) where: Base-Base interactions energy: -631.529 where: short stacking energy: -270.112 Base-Backbone interact. energy: -0.660 local terms energy: -310.212989 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -849.008614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.008614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.935723 (E_RNA) where: Base-Base interactions energy: -575.770 where: short stacking energy: -265.970 Base-Backbone interact. energy: -0.778 local terms energy: -273.387682 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -729.753474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.753474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.780213 (E_RNA) where: Base-Base interactions energy: -469.195 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.665 local terms energy: -260.920782 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -670.255231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.255231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.962168 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -202.638 Base-Backbone interact. energy: -1.891 local terms energy: -234.330998 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -651.359199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.359199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.982820 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -181.047 Base-Backbone interact. energy: 2.433 local terms energy: -237.902457 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1221.619642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.619642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.825420 (E_RNA) where: Base-Base interactions energy: -848.928 where: short stacking energy: -376.517 Base-Backbone interact. energy: -0.052 local terms energy: -372.845187 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1188.985149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.985149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.440159 (E_RNA) where: Base-Base interactions energy: -821.246 where: short stacking energy: -334.827 Base-Backbone interact. energy: -1.427 local terms energy: -366.766802 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -99.893 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1158.870862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.870862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.689334 (E_RNA) where: Base-Base interactions energy: -791.969 where: short stacking energy: -326.965 Base-Backbone interact. energy: -0.322 local terms energy: -367.398067 where: bonds (distance) C4'-P energy: -74.534 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1116.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.895094 (E_RNA) where: Base-Base interactions energy: -767.170 where: short stacking energy: -339.814 Base-Backbone interact. energy: -0.265 local terms energy: -349.460629 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -77.619 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -105.909 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1049.877142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.877142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.272320 (E_RNA) where: Base-Base interactions energy: -721.652 where: short stacking energy: -318.598 Base-Backbone interact. energy: -0.673 local terms energy: -327.948163 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -937.806761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.806761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.684820 (E_RNA) where: Base-Base interactions energy: -626.853 where: short stacking energy: -273.103 Base-Backbone interact. energy: -0.751 local terms energy: -313.081171 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -879.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.327609 (E_RNA) where: Base-Base interactions energy: -577.423 where: short stacking energy: -262.850 Base-Backbone interact. energy: 0.696 local terms energy: -303.601024 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -700.975415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.975415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.701249 (E_RNA) where: Base-Base interactions energy: -460.912 where: short stacking energy: -205.325 Base-Backbone interact. energy: -0.488 local terms energy: -240.300788 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -710.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.081105 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -202.577 Base-Backbone interact. energy: -1.933 local terms energy: -260.318332 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -684.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.528909 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -174.069 Base-Backbone interact. energy: 0.717 local terms energy: -253.851174 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1222.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.962820 (E_RNA) where: Base-Base interactions energy: -839.415 where: short stacking energy: -372.377 Base-Backbone interact. energy: -0.027 local terms energy: -383.520491 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -81.427 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -110.960 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1185.681415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.681415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.031230 (E_RNA) where: Base-Base interactions energy: -816.108 where: short stacking energy: -335.964 Base-Backbone interact. energy: -0.420 local terms energy: -369.502687 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1128.062169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.062169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.394072 (E_RNA) where: Base-Base interactions energy: -763.916 where: short stacking energy: -331.169 Base-Backbone interact. energy: -0.819 local terms energy: -363.659853 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -65.597 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -104.979 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1124.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.805634 (E_RNA) where: Base-Base interactions energy: -779.142 where: short stacking energy: -326.434 Base-Backbone interact. energy: 0.499 local terms energy: -347.162230 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1059.751207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.751207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.479087 (E_RNA) where: Base-Base interactions energy: -727.876 where: short stacking energy: -300.118 Base-Backbone interact. energy: -1.179 local terms energy: -331.423872 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -949.385796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.385796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.985676 (E_RNA) where: Base-Base interactions energy: -622.728 where: short stacking energy: -284.594 Base-Backbone interact. energy: -0.449 local terms energy: -327.808305 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -77.879 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -895.564440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.564440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.365585 (E_RNA) where: Base-Base interactions energy: -607.939 where: short stacking energy: -255.921 Base-Backbone interact. energy: -2.768 local terms energy: -285.658829 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -816.564728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.564728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.626876 (E_RNA) where: Base-Base interactions energy: -538.432 where: short stacking energy: -235.192 Base-Backbone interact. energy: -0.652 local terms energy: -278.542589 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -704.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.528248 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -182.210 Base-Backbone interact. energy: 0.698 local terms energy: -275.616217 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -685.634613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.634613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.558325 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -194.158 Base-Backbone interact. energy: -1.291 local terms energy: -253.843528 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1213.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.240377 (E_RNA) where: Base-Base interactions energy: -826.065 where: short stacking energy: -353.879 Base-Backbone interact. energy: -0.965 local terms energy: -387.210376 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -78.445 flat angles C4'-P-C4' energy: -81.520 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -108.089 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1156.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.002268 (E_RNA) where: Base-Base interactions energy: -801.907 where: short stacking energy: -345.308 Base-Backbone interact. energy: -1.062 local terms energy: -354.033522 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -106.461 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1121.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.727106 (E_RNA) where: Base-Base interactions energy: -751.875 where: short stacking energy: -327.333 Base-Backbone interact. energy: -0.855 local terms energy: -368.996844 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -66.201 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -103.380 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1097.007606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.007606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.470518 (E_RNA) where: Base-Base interactions energy: -765.803 where: short stacking energy: -315.792 Base-Backbone interact. energy: -1.556 local terms energy: -330.112087 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -94.473 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1041.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.458138 (E_RNA) where: Base-Base interactions energy: -723.334 where: short stacking energy: -300.796 Base-Backbone interact. energy: -1.844 local terms energy: -317.279902 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -950.269150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.269150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.617122 (E_RNA) where: Base-Base interactions energy: -619.721 where: short stacking energy: -280.017 Base-Backbone interact. energy: -1.422 local terms energy: -329.474481 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -867.827523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.827523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.501313 (E_RNA) where: Base-Base interactions energy: -570.629 where: short stacking energy: -252.293 Base-Backbone interact. energy: 0.045 local terms energy: -298.917258 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -822.903724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.903724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.525847 (E_RNA) where: Base-Base interactions energy: -548.130 where: short stacking energy: -248.947 Base-Backbone interact. energy: -0.751 local terms energy: -274.644828 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -713.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.535099 (E_RNA) where: Base-Base interactions energy: -466.588 where: short stacking energy: -203.789 Base-Backbone interact. energy: 0.040 local terms energy: -247.987663 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -642.398023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.398023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.594413 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.066 local terms energy: -243.020197 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1225.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.804695 (E_RNA) where: Base-Base interactions energy: -858.652 where: short stacking energy: -371.028 Base-Backbone interact. energy: 2.564 local terms energy: -369.716954 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -112.637 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1156.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.420927 (E_RNA) where: Base-Base interactions energy: -789.825 where: short stacking energy: -330.033 Base-Backbone interact. energy: -1.278 local terms energy: -366.317580 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1129.395331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.395331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.251625 (E_RNA) where: Base-Base interactions energy: -754.119 where: short stacking energy: -347.046 Base-Backbone interact. energy: 1.169 local terms energy: -377.301564 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -110.762 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1071.451089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.451089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.250229 (E_RNA) where: Base-Base interactions energy: -729.111 where: short stacking energy: -298.961 Base-Backbone interact. energy: 0.211 local terms energy: -343.350334 where: bonds (distance) C4'-P energy: -67.463 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1002.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.215863 (E_RNA) where: Base-Base interactions energy: -684.370 where: short stacking energy: -293.328 Base-Backbone interact. energy: -0.868 local terms energy: -318.978056 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -979.750975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.753230 (E_RNA) where: Base-Base interactions energy: -651.424 where: short stacking energy: -288.768 Base-Backbone interact. energy: -0.770 local terms energy: -328.559409 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -887.593928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.593928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.273844 (E_RNA) where: Base-Base interactions energy: -609.377 where: short stacking energy: -255.809 Base-Backbone interact. energy: 1.985 local terms energy: -282.881724 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -817.446626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.446626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.810150 (E_RNA) where: Base-Base interactions energy: -518.135 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.894 local terms energy: -298.780257 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -67.614 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -704.306901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.306901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.727239 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.664 local terms energy: -234.240646 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -676.867297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.867297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.099191 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.401 local terms energy: -238.579071 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1255.017891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.017891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.601253 (E_RNA) where: Base-Base interactions energy: -862.790 where: short stacking energy: -363.326 Base-Backbone interact. energy: -2.389 local terms energy: -390.421913 where: bonds (distance) C4'-P energy: -69.636 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -112.822 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1163.451959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.451959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.629016 (E_RNA) where: Base-Base interactions energy: -816.621 where: short stacking energy: -330.619 Base-Backbone interact. energy: -2.754 local terms energy: -344.254383 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -74.347 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1143.033535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.033535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.375333 (E_RNA) where: Base-Base interactions energy: -798.513 where: short stacking energy: -341.978 Base-Backbone interact. energy: -0.640 local terms energy: -344.222679 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -103.577 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1100.648605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.648605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.882938 (E_RNA) where: Base-Base interactions energy: -753.723 where: short stacking energy: -306.215 Base-Backbone interact. energy: -0.407 local terms energy: -347.752462 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -90.252 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1005.286155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.286155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.023348 (E_RNA) where: Base-Base interactions energy: -664.539 where: short stacking energy: -281.983 Base-Backbone interact. energy: -1.072 local terms energy: -340.412401 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -951.911350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.911350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.758380 (E_RNA) where: Base-Base interactions energy: -659.851 where: short stacking energy: -270.860 Base-Backbone interact. energy: -0.867 local terms energy: -292.040764 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -894.007994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.007994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.734407 (E_RNA) where: Base-Base interactions energy: -599.079 where: short stacking energy: -232.473 Base-Backbone interact. energy: 0.441 local terms energy: -296.096207 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -772.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.116791 (E_RNA) where: Base-Base interactions energy: -493.243 where: short stacking energy: -235.176 Base-Backbone interact. energy: 1.275 local terms energy: -281.149150 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -733.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.952249 (E_RNA) where: Base-Base interactions energy: -452.970 where: short stacking energy: -204.231 Base-Backbone interact. energy: 2.428 local terms energy: -284.410392 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -669.524189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.524189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.932363 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -183.104 Base-Backbone interact. energy: -1.007 local terms energy: -239.020913 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1222.426933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.426933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.796728 (E_RNA) where: Base-Base interactions energy: -839.538 where: short stacking energy: -347.610 Base-Backbone interact. energy: 0.191 local terms energy: -383.449669 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -109.246 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1195.768792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.768792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.063373 (E_RNA) where: Base-Base interactions energy: -822.095 where: short stacking energy: -337.660 Base-Backbone interact. energy: -2.724 local terms energy: -371.244286 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -75.367 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -99.004 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1174.910445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.140308 (E_RNA) where: Base-Base interactions energy: -811.543 where: short stacking energy: -355.126 Base-Backbone interact. energy: 4.080 local terms energy: -367.676981 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -109.903 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1109.701350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.701350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.109640 (E_RNA) where: Base-Base interactions energy: -754.449 where: short stacking energy: -332.165 Base-Backbone interact. energy: 1.100 local terms energy: -356.761520 where: bonds (distance) C4'-P energy: -63.914 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -966.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.390326 (E_RNA) where: Base-Base interactions energy: -648.367 where: short stacking energy: -284.818 Base-Backbone interact. energy: 2.516 local terms energy: -321.539795 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -78.480 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -955.235806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.235806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.744282 (E_RNA) where: Base-Base interactions energy: -644.571 where: short stacking energy: -287.805 Base-Backbone interact. energy: 0.252 local terms energy: -311.425595 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -910.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.781595 (E_RNA) where: Base-Base interactions energy: -613.373 where: short stacking energy: -238.909 Base-Backbone interact. energy: 0.324 local terms energy: -298.732630 where: bonds (distance) C4'-P energy: -72.450 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -791.253473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.253473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.830128 (E_RNA) where: Base-Base interactions energy: -527.057 where: short stacking energy: -236.017 Base-Backbone interact. energy: 0.640 local terms energy: -265.412914 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -724.116820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.116820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.569045 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.668 local terms energy: -275.188403 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -681.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.206005 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -185.226 Base-Backbone interact. energy: 1.126 local terms energy: -241.729214 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1207.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.065580 (E_RNA) where: Base-Base interactions energy: -818.123 where: short stacking energy: -343.985 Base-Backbone interact. energy: -1.254 local terms energy: -388.687990 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -75.236 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -107.990 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1195.790911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.790911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.186729 (E_RNA) where: Base-Base interactions energy: -834.526 where: short stacking energy: -354.725 Base-Backbone interact. energy: -2.239 local terms energy: -359.420962 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -112.497 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1159.849974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.849974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.689875 (E_RNA) where: Base-Base interactions energy: -799.475 where: short stacking energy: -325.259 Base-Backbone interact. energy: -1.551 local terms energy: -359.664295 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1082.722792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.722792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.146894 (E_RNA) where: Base-Base interactions energy: -722.772 where: short stacking energy: -317.697 Base-Backbone interact. energy: 0.069 local terms energy: -360.444109 where: bonds (distance) C4'-P energy: -68.256 bonds (distance) P-C4' energy: -72.806 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -985.540860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.540860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.884415 (E_RNA) where: Base-Base interactions energy: -652.117 where: short stacking energy: -269.487 Base-Backbone interact. energy: -0.090 local terms energy: -333.677630 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -82.686 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -962.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.240705 (E_RNA) where: Base-Base interactions energy: -652.695 where: short stacking energy: -281.832 Base-Backbone interact. energy: 0.153 local terms energy: -311.698709 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -82.473 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -862.990279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.990279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.702706 (E_RNA) where: Base-Base interactions energy: -580.531 where: short stacking energy: -230.019 Base-Backbone interact. energy: -2.218 local terms energy: -281.952996 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -812.094036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.094036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.028438 (E_RNA) where: Base-Base interactions energy: -543.307 where: short stacking energy: -229.686 Base-Backbone interact. energy: 1.833 local terms energy: -271.554216 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -709.973109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.973109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.353188 (E_RNA) where: Base-Base interactions energy: -473.115 where: short stacking energy: -196.145 Base-Backbone interact. energy: 0.146 local terms energy: -237.384077 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -679.405400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.405400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.150625 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -190.545 Base-Backbone interact. energy: -2.401 local terms energy: -236.464043 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1216.762121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.762121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.255893 (E_RNA) where: Base-Base interactions energy: -844.906 where: short stacking energy: -357.478 Base-Backbone interact. energy: -0.143 local terms energy: -372.207684 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -82.814 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -106.635 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1189.430158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.430158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.186803 (E_RNA) where: Base-Base interactions energy: -824.738 where: short stacking energy: -359.734 Base-Backbone interact. energy: -0.945 local terms energy: -364.503927 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -102.765 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1148.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.623663 (E_RNA) where: Base-Base interactions energy: -786.108 where: short stacking energy: -337.984 Base-Backbone interact. energy: -0.237 local terms energy: -362.279275 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -72.249 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1101.569133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.569133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.844235 (E_RNA) where: Base-Base interactions energy: -748.525 where: short stacking energy: -322.823 Base-Backbone interact. energy: -0.987 local terms energy: -352.332622 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -101.840 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -998.381844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.381844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.939719 (E_RNA) where: Base-Base interactions energy: -664.525 where: short stacking energy: -288.679 Base-Backbone interact. energy: 0.463 local terms energy: -334.877723 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -950.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.883408 (E_RNA) where: Base-Base interactions energy: -639.889 where: short stacking energy: -272.211 Base-Backbone interact. energy: -1.206 local terms energy: -309.788123 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -890.719089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.719089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.417722 (E_RNA) where: Base-Base interactions energy: -602.648 where: short stacking energy: -233.340 Base-Backbone interact. energy: -0.936 local terms energy: -287.833025 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -784.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.911006 (E_RNA) where: Base-Base interactions energy: -492.347 where: short stacking energy: -218.740 Base-Backbone interact. energy: -2.664 local terms energy: -289.899150 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -738.760478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.760478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.817971 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -210.167 Base-Backbone interact. energy: -0.242 local terms energy: -271.628307 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -697.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.119487 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -191.063 Base-Backbone interact. energy: -0.047 local terms energy: -256.314647 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1217.660596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.660596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.308290 (E_RNA) where: Base-Base interactions energy: -832.197 where: short stacking energy: -351.770 Base-Backbone interact. energy: 0.498 local terms energy: -386.609298 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -68.726 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -105.786 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1205.784372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.784372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.972337 (E_RNA) where: Base-Base interactions energy: -815.809 where: short stacking energy: -361.326 Base-Backbone interact. energy: -0.653 local terms energy: -389.510336 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -71.167 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -115.311 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1138.011410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.011410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.305384 (E_RNA) where: Base-Base interactions energy: -779.378 where: short stacking energy: -321.206 Base-Backbone interact. energy: -1.544 local terms energy: -357.383642 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1090.956250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.956250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.658565 (E_RNA) where: Base-Base interactions energy: -761.577 where: short stacking energy: -322.932 Base-Backbone interact. energy: 1.258 local terms energy: -331.340249 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -76.774 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -92.762 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1013.835591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.835591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.683307 (E_RNA) where: Base-Base interactions energy: -690.724 where: short stacking energy: -282.844 Base-Backbone interact. energy: 0.206 local terms energy: -324.165019 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -965.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.349071 (E_RNA) where: Base-Base interactions energy: -648.220 where: short stacking energy: -299.410 Base-Backbone interact. energy: -0.859 local terms energy: -317.270144 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -894.900262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.617563 (E_RNA) where: Base-Base interactions energy: -608.029 where: short stacking energy: -233.851 Base-Backbone interact. energy: -2.605 local terms energy: -284.983791 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -740.221579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.221579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.672937 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -209.506 Base-Backbone interact. energy: -0.769 local terms energy: -260.829426 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -681.619647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.619647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.001103 (E_RNA) where: Base-Base interactions energy: -448.705 where: short stacking energy: -179.531 Base-Backbone interact. energy: 0.288 local terms energy: -233.584530 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -655.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171378 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -177.530 Base-Backbone interact. energy: -0.962 local terms energy: -231.783934 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1199.249512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.249512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.665075 (E_RNA) where: Base-Base interactions energy: -822.434 where: short stacking energy: -359.846 Base-Backbone interact. energy: -1.080 local terms energy: -376.151364 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -75.594 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -110.568 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1213.700786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.700786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.281085 (E_RNA) where: Base-Base interactions energy: -849.118 where: short stacking energy: -362.000 Base-Backbone interact. energy: -0.868 local terms energy: -364.295095 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1129.103287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.103287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.407437 (E_RNA) where: Base-Base interactions energy: -786.143 where: short stacking energy: -324.735 Base-Backbone interact. energy: -1.984 local terms energy: -341.280816 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -91.997 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1066.676587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.676587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.883800 (E_RNA) where: Base-Base interactions energy: -727.784 where: short stacking energy: -326.043 Base-Backbone interact. energy: -3.898 local terms energy: -335.201850 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -90.346 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1016.846955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.846955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.215583 (E_RNA) where: Base-Base interactions energy: -686.243 where: short stacking energy: -307.392 Base-Backbone interact. energy: -0.765 local terms energy: -330.208040 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -965.197461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.197461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.878497 (E_RNA) where: Base-Base interactions energy: -628.425 where: short stacking energy: -280.785 Base-Backbone interact. energy: 0.615 local terms energy: -338.068708 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -902.738123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.738123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.442702 (E_RNA) where: Base-Base interactions energy: -607.861 where: short stacking energy: -251.889 Base-Backbone interact. energy: -1.169 local terms energy: -294.413071 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -762.486169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.486169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.433748 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -227.866 Base-Backbone interact. energy: -0.708 local terms energy: -266.729431 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -697.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.779635 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -196.209 Base-Backbone interact. energy: 0.575 local terms energy: -249.606271 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -651.352021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.352021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.493929 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.190 local terms energy: -242.814569 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1207.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.578646 (E_RNA) where: Base-Base interactions energy: -826.179 where: short stacking energy: -362.692 Base-Backbone interact. energy: -1.200 local terms energy: -380.199444 where: bonds (distance) C4'-P energy: -74.048 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -81.523 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -114.524 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1206.493621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.493621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.089701 (E_RNA) where: Base-Base interactions energy: -828.406 where: short stacking energy: -362.861 Base-Backbone interact. energy: 0.348 local terms energy: -379.032001 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -117.312 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1123.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.786662 (E_RNA) where: Base-Base interactions energy: -777.498 where: short stacking energy: -333.369 Base-Backbone interact. energy: -0.423 local terms energy: -346.865415 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -92.062 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1076.987774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.987774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.440912 (E_RNA) where: Base-Base interactions energy: -730.718 where: short stacking energy: -314.640 Base-Backbone interact. energy: 1.210 local terms energy: -347.933292 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -79.939 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1039.909794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.909794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.475339 (E_RNA) where: Base-Base interactions energy: -709.949 where: short stacking energy: -311.742 Base-Backbone interact. energy: -4.599 local terms energy: -325.927261 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -93.592 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -969.292124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.292124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.326233 (E_RNA) where: Base-Base interactions energy: -634.869 where: short stacking energy: -285.638 Base-Backbone interact. energy: 1.716 local terms energy: -337.173203 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -909.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.415861 (E_RNA) where: Base-Base interactions energy: -647.558 where: short stacking energy: -253.852 Base-Backbone interact. energy: 1.849 local terms energy: -264.706136 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -730.356354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.356354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.202449 (E_RNA) where: Base-Base interactions energy: -484.939 where: short stacking energy: -210.086 Base-Backbone interact. energy: 1.651 local terms energy: -247.915116 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -684.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.780556 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -192.736 Base-Backbone interact. energy: 0.282 local terms energy: -251.065863 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -653.039993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.039993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.073017 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -193.950 Base-Backbone interact. energy: 2.235 local terms energy: -245.465663 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1242.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.097132 (E_RNA) where: Base-Base interactions energy: -848.498 where: short stacking energy: -373.381 Base-Backbone interact. energy: -0.209 local terms energy: -394.390712 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -52.841 tors. eta vs tors. theta energy: -117.814 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1187.482335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.482335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.993307 (E_RNA) where: Base-Base interactions energy: -810.488 where: short stacking energy: -365.323 Base-Backbone interact. energy: 1.678 local terms energy: -379.183069 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1154.725630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.725630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.543073 (E_RNA) where: Base-Base interactions energy: -800.776 where: short stacking energy: -329.169 Base-Backbone interact. energy: -1.170 local terms energy: -353.596967 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -107.476 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1060.296272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.296272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.168747 (E_RNA) where: Base-Base interactions energy: -716.092 where: short stacking energy: -313.375 Base-Backbone interact. energy: -0.782 local terms energy: -344.295117 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -97.834 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1026.545952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.545952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.256180 (E_RNA) where: Base-Base interactions energy: -709.840 where: short stacking energy: -285.445 Base-Backbone interact. energy: -4.164 local terms energy: -313.251655 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -89.978 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -945.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.180143 (E_RNA) where: Base-Base interactions energy: -638.547 where: short stacking energy: -274.397 Base-Backbone interact. energy: 1.546 local terms energy: -310.179691 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -913.200029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.200029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.647620 (E_RNA) where: Base-Base interactions energy: -608.908 where: short stacking energy: -240.408 Base-Backbone interact. energy: -0.675 local terms energy: -305.064406 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -751.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.562140 (E_RNA) where: Base-Base interactions energy: -482.275 where: short stacking energy: -210.193 Base-Backbone interact. energy: 0.041 local terms energy: -270.327824 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -714.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.470884 (E_RNA) where: Base-Base interactions energy: -453.963 where: short stacking energy: -194.320 Base-Backbone interact. energy: -0.406 local terms energy: -261.101266 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -648.048825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.048825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.372508 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -198.640 Base-Backbone interact. energy: 1.565 local terms energy: -220.792086 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1230.026693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.026693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.722085 (E_RNA) where: Base-Base interactions energy: -842.895 where: short stacking energy: -361.027 Base-Backbone interact. energy: -0.081 local terms energy: -387.745717 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -80.888 flat angles P-C4'-P energy: -59.787 tors. eta vs tors. theta energy: -111.420 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1193.539508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.539508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.280414 (E_RNA) where: Base-Base interactions energy: -817.035 where: short stacking energy: -360.373 Base-Backbone interact. energy: -1.530 local terms energy: -375.715915 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1148.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.309105 (E_RNA) where: Base-Base interactions energy: -787.468 where: short stacking energy: -323.751 Base-Backbone interact. energy: 0.255 local terms energy: -362.096467 where: bonds (distance) C4'-P energy: -68.912 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1083.764889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.949104 (E_RNA) where: Base-Base interactions energy: -736.606 where: short stacking energy: -318.331 Base-Backbone interact. energy: -1.800 local terms energy: -345.542617 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -998.469237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.469237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.009069 (E_RNA) where: Base-Base interactions energy: -684.437 where: short stacking energy: -294.913 Base-Backbone interact. energy: 0.163 local terms energy: -314.734547 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -954.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.384613 (E_RNA) where: Base-Base interactions energy: -651.696 where: short stacking energy: -282.899 Base-Backbone interact. energy: -1.505 local terms energy: -302.183622 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -886.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.883520 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -241.165 Base-Backbone interact. energy: 0.898 local terms energy: -314.867983 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -728.663152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.663152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.391012 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -216.786 Base-Backbone interact. energy: -1.050 local terms energy: -268.327323 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -712.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.329107 (E_RNA) where: Base-Base interactions energy: -454.187 where: short stacking energy: -203.837 Base-Backbone interact. energy: -0.408 local terms energy: -258.733792 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -682.594224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.594224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.943771 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.325 local terms energy: -261.289986 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1245.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.341739 (E_RNA) where: Base-Base interactions energy: -872.800 where: short stacking energy: -365.922 Base-Backbone interact. energy: -0.073 local terms energy: -373.468800 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -109.812 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1186.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.805817 (E_RNA) where: Base-Base interactions energy: -819.116 where: short stacking energy: -356.196 Base-Backbone interact. energy: 0.781 local terms energy: -369.470685 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -116.649 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1142.581290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.581290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.968498 (E_RNA) where: Base-Base interactions energy: -774.776 where: short stacking energy: -334.851 Base-Backbone interact. energy: -2.165 local terms energy: -366.027442 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -101.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1087.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.803495 (E_RNA) where: Base-Base interactions energy: -747.435 where: short stacking energy: -319.500 Base-Backbone interact. energy: -1.250 local terms energy: -340.118305 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -96.623 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1001.977984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.977984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.701029 (E_RNA) where: Base-Base interactions energy: -689.082 where: short stacking energy: -280.798 Base-Backbone interact. energy: -1.525 local terms energy: -312.094390 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -940.367309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.367309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.807448 (E_RNA) where: Base-Base interactions energy: -657.253 where: short stacking energy: -273.297 Base-Backbone interact. energy: -1.375 local terms energy: -282.179858 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -899.354321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.354321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.948710 (E_RNA) where: Base-Base interactions energy: -615.846 where: short stacking energy: -261.352 Base-Backbone interact. energy: -0.369 local terms energy: -283.733492 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -736.339961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.339961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.213871 (E_RNA) where: Base-Base interactions energy: -472.254 where: short stacking energy: -223.816 Base-Backbone interact. energy: 1.181 local terms energy: -266.140972 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -737.539336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.539336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.371241 (E_RNA) where: Base-Base interactions energy: -462.742 where: short stacking energy: -214.410 Base-Backbone interact. energy: -1.286 local terms energy: -274.343417 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -666.872266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.872266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.502849 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -191.941 Base-Backbone interact. energy: -1.813 local terms energy: -232.280934 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1238.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.637901 (E_RNA) where: Base-Base interactions energy: -857.602 where: short stacking energy: -365.076 Base-Backbone interact. energy: -1.613 local terms energy: -379.422651 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -107.897 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1185.065828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.065828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.481778 (E_RNA) where: Base-Base interactions energy: -802.284 where: short stacking energy: -357.279 Base-Backbone interact. energy: -0.447 local terms energy: -382.750999 where: bonds (distance) C4'-P energy: -78.604 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -109.087 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1136.521585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.068602 (E_RNA) where: Base-Base interactions energy: -770.568 where: short stacking energy: -323.212 Base-Backbone interact. energy: -2.199 local terms energy: -364.301844 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -105.346 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1088.771850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.771850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.207975 (E_RNA) where: Base-Base interactions energy: -740.811 where: short stacking energy: -322.804 Base-Backbone interact. energy: -0.359 local terms energy: -349.037672 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -106.986 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1000.790474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.790474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.510538 (E_RNA) where: Base-Base interactions energy: -693.745 where: short stacking energy: -299.490 Base-Backbone interact. energy: -0.770 local terms energy: -306.996300 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -921.733819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.733819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.533642 (E_RNA) where: Base-Base interactions energy: -629.499 where: short stacking energy: -260.623 Base-Backbone interact. energy: -0.355 local terms energy: -292.679272 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -930.773565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.773565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.426371 (E_RNA) where: Base-Base interactions energy: -655.483 where: short stacking energy: -275.102 Base-Backbone interact. energy: -0.835 local terms energy: -275.107818 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -77.819 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -740.464788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.464788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357794 (E_RNA) where: Base-Base interactions energy: -467.752 where: short stacking energy: -200.067 Base-Backbone interact. energy: 0.298 local terms energy: -273.903926 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -704.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.321533 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -199.283 Base-Backbone interact. energy: 1.805 local terms energy: -258.558343 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -677.640208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.640208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.294006 (E_RNA) where: Base-Base interactions energy: -453.548 where: short stacking energy: -210.737 Base-Backbone interact. energy: 0.997 local terms energy: -225.743386 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1259.240663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.240663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.811553 (E_RNA) where: Base-Base interactions energy: -884.544 where: short stacking energy: -374.286 Base-Backbone interact. energy: -1.824 local terms energy: -373.443482 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -108.760 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1178.665664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.665664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.036219 (E_RNA) where: Base-Base interactions energy: -808.780 where: short stacking energy: -357.585 Base-Backbone interact. energy: 0.928 local terms energy: -371.183870 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -75.650 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -113.466 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1153.097945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.097945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.521216 (E_RNA) where: Base-Base interactions energy: -795.829 where: short stacking energy: -350.326 Base-Backbone interact. energy: -0.955 local terms energy: -356.736971 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -109.167 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1119.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.257227 (E_RNA) where: Base-Base interactions energy: -764.132 where: short stacking energy: -325.128 Base-Backbone interact. energy: -2.748 local terms energy: -353.377290 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -106.384 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1014.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.297079 (E_RNA) where: Base-Base interactions energy: -698.582 where: short stacking energy: -302.530 Base-Backbone interact. energy: -1.475 local terms energy: -315.239838 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -929.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.292634 (E_RNA) where: Base-Base interactions energy: -640.956 where: short stacking energy: -259.884 Base-Backbone interact. energy: 0.109 local terms energy: -289.445419 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -955.820466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.820466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.261651 (E_RNA) where: Base-Base interactions energy: -636.669 where: short stacking energy: -297.413 Base-Backbone interact. energy: 0.621 local terms energy: -321.213693 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -730.205771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.586990 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -191.717 Base-Backbone interact. energy: -0.223 local terms energy: -263.693805 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -705.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.393783 (E_RNA) where: Base-Base interactions energy: -451.713 where: short stacking energy: -187.901 Base-Backbone interact. energy: 0.773 local terms energy: -255.453570 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -677.829195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.515421 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.680 local terms energy: -247.978612 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1241.376385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.376385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.658171 (E_RNA) where: Base-Base interactions energy: -852.051 where: short stacking energy: -376.692 Base-Backbone interact. energy: -1.169 local terms energy: -388.438182 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1197.064870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.197274 (E_RNA) where: Base-Base interactions energy: -812.499 where: short stacking energy: -353.940 Base-Backbone interact. energy: -3.637 local terms energy: -381.061226 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -110.312 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1150.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.884890 (E_RNA) where: Base-Base interactions energy: -783.286 where: short stacking energy: -334.716 Base-Backbone interact. energy: -0.847 local terms energy: -366.752238 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -103.453 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1076.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.585807 (E_RNA) where: Base-Base interactions energy: -733.078 where: short stacking energy: -299.132 Base-Backbone interact. energy: -0.246 local terms energy: -344.261945 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -97.450 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1018.379954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.379954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.774356 (E_RNA) where: Base-Base interactions energy: -692.665 where: short stacking energy: -309.537 Base-Backbone interact. energy: -0.328 local terms energy: -325.781601 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -90.415 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -956.180572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.835511 (E_RNA) where: Base-Base interactions energy: -637.618 where: short stacking energy: -273.391 Base-Backbone interact. energy: -0.409 local terms energy: -318.808186 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -905.502373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.502373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.264099 (E_RNA) where: Base-Base interactions energy: -628.957 where: short stacking energy: -238.111 Base-Backbone interact. energy: -1.041 local terms energy: -277.266511 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -707.195088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.195088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.298516 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -196.607 Base-Backbone interact. energy: -1.413 local terms energy: -265.341289 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -705.033014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.033014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.926510 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -191.731 Base-Backbone interact. energy: -2.501 local terms energy: -255.151609 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -661.279829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.279829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.739069 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -184.133 Base-Backbone interact. energy: 0.590 local terms energy: -235.545132 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1222.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.878862 (E_RNA) where: Base-Base interactions energy: -832.881 where: short stacking energy: -360.738 Base-Backbone interact. energy: -1.141 local terms energy: -388.856266 where: bonds (distance) C4'-P energy: -70.124 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -114.204 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1170.707017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.707017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.506328 (E_RNA) where: Base-Base interactions energy: -786.783 where: short stacking energy: -355.944 Base-Backbone interact. energy: -0.884 local terms energy: -383.838856 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -50.798 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1152.550794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.550794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.299565 (E_RNA) where: Base-Base interactions energy: -785.818 where: short stacking energy: -352.070 Base-Backbone interact. energy: -0.489 local terms energy: -366.993027 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -111.831 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1028.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.986622 (E_RNA) where: Base-Base interactions energy: -701.384 where: short stacking energy: -299.103 Base-Backbone interact. energy: -1.224 local terms energy: -326.378289 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -87.338 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1011.978697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.978697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.005177 (E_RNA) where: Base-Base interactions energy: -692.787 where: short stacking energy: -305.829 Base-Backbone interact. energy: -0.343 local terms energy: -319.875729 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -984.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.938399 (E_RNA) where: Base-Base interactions energy: -651.610 where: short stacking energy: -277.821 Base-Backbone interact. energy: 0.701 local terms energy: -334.029975 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -68.264 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -85.946 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -880.072948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.072948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.612398 (E_RNA) where: Base-Base interactions energy: -595.712 where: short stacking energy: -237.065 Base-Backbone interact. energy: -0.752 local terms energy: -284.148908 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -721.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.999873 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -196.816 Base-Backbone interact. energy: -2.644 local terms energy: -261.475364 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -700.128544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.128544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.805446 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -194.082 Base-Backbone interact. energy: -1.319 local terms energy: -246.560151 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -688.573852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.573852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.396827 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -203.681 Base-Backbone interact. energy: 0.553 local terms energy: -242.193289 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1219.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.051945 (E_RNA) where: Base-Base interactions energy: -847.620 where: short stacking energy: -356.182 Base-Backbone interact. energy: -1.275 local terms energy: -371.156850 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1179.835609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.835609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.375830 (E_RNA) where: Base-Base interactions energy: -807.849 where: short stacking energy: -357.613 Base-Backbone interact. energy: -0.560 local terms energy: -371.966685 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -109.377 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1153.198650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.198650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.724218 (E_RNA) where: Base-Base interactions energy: -793.279 where: short stacking energy: -359.718 Base-Backbone interact. energy: -0.277 local terms energy: -360.167785 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -72.391 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1067.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.548718 (E_RNA) where: Base-Base interactions energy: -708.809 where: short stacking energy: -320.488 Base-Backbone interact. energy: -0.574 local terms energy: -359.165425 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -78.522 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -95.701 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1025.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.096877 (E_RNA) where: Base-Base interactions energy: -709.162 where: short stacking energy: -311.595 Base-Backbone interact. energy: 0.163 local terms energy: -317.098517 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -959.692006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.692006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.253986 (E_RNA) where: Base-Base interactions energy: -640.158 where: short stacking energy: -287.163 Base-Backbone interact. energy: -0.192 local terms energy: -319.903898 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -812.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.134159 (E_RNA) where: Base-Base interactions energy: -532.471 where: short stacking energy: -225.603 Base-Backbone interact. energy: -2.688 local terms energy: -279.975058 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -76.149 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -744.594723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.594723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.025454 (E_RNA) where: Base-Base interactions energy: -465.856 where: short stacking energy: -197.742 Base-Backbone interact. energy: -0.739 local terms energy: -278.430521 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -701.611209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.611209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.627558 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -192.260 Base-Backbone interact. energy: -0.926 local terms energy: -250.790493 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -654.839365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.839365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.513950 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -197.658 Base-Backbone interact. energy: -2.578 local terms energy: -220.751387 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1199.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.535463 (E_RNA) where: Base-Base interactions energy: -805.660 where: short stacking energy: -358.677 Base-Backbone interact. energy: 0.151 local terms energy: -394.026284 where: bonds (distance) C4'-P energy: -74.728 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -60.238 tors. eta vs tors. theta energy: -110.357 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1216.672137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.672137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.909569 (E_RNA) where: Base-Base interactions energy: -833.827 where: short stacking energy: -355.836 Base-Backbone interact. energy: -0.616 local terms energy: -382.466795 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -118.156 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1147.000762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.000762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.360340 (E_RNA) where: Base-Base interactions energy: -778.006 where: short stacking energy: -339.218 Base-Backbone interact. energy: -1.397 local terms energy: -367.957380 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -107.187 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1087.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.115295 (E_RNA) where: Base-Base interactions energy: -734.733 where: short stacking energy: -307.057 Base-Backbone interact. energy: 0.789 local terms energy: -354.171571 where: bonds (distance) C4'-P energy: -66.666 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -98.553 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1068.938479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.938479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.230368 (E_RNA) where: Base-Base interactions energy: -726.230 where: short stacking energy: -290.278 Base-Backbone interact. energy: -1.174 local terms energy: -341.826420 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -991.097658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.097658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.880930 (E_RNA) where: Base-Base interactions energy: -671.828 where: short stacking energy: -305.010 Base-Backbone interact. energy: -0.733 local terms energy: -319.319901 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -85.048 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -808.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.569606 (E_RNA) where: Base-Base interactions energy: -522.910 where: short stacking energy: -218.108 Base-Backbone interact. energy: 0.184 local terms energy: -286.844340 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -757.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.129200 (E_RNA) where: Base-Base interactions energy: -479.063 where: short stacking energy: -210.084 Base-Backbone interact. energy: -2.732 local terms energy: -277.333924 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -686.950955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.950955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579634 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -182.736 Base-Backbone interact. energy: 3.133 local terms energy: -267.277666 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -710.521686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.521686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.046303 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -201.328 Base-Backbone interact. energy: -0.647 local terms energy: -266.071183 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1201.330493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.330493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.684652 (E_RNA) where: Base-Base interactions energy: -825.079 where: short stacking energy: -359.817 Base-Backbone interact. energy: -0.537 local terms energy: -376.067931 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -60.780 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1217.225419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.225419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.669281 (E_RNA) where: Base-Base interactions energy: -840.363 where: short stacking energy: -360.124 Base-Backbone interact. energy: 0.669 local terms energy: -377.975338 where: bonds (distance) C4'-P energy: -72.460 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -119.744 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1144.542889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.542889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.866703 (E_RNA) where: Base-Base interactions energy: -778.993 where: short stacking energy: -317.689 Base-Backbone interact. energy: 1.484 local terms energy: -367.357829 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -98.638 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1061.525878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.525878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.337216 (E_RNA) where: Base-Base interactions energy: -719.325 where: short stacking energy: -312.809 Base-Backbone interact. energy: -1.666 local terms energy: -341.345999 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -92.486 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1006.154298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.154298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.565486 (E_RNA) where: Base-Base interactions energy: -687.521 where: short stacking energy: -318.848 Base-Backbone interact. energy: 2.874 local terms energy: -321.917617 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -995.614114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.614114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.330333 (E_RNA) where: Base-Base interactions energy: -679.199 where: short stacking energy: -294.796 Base-Backbone interact. energy: -2.045 local terms energy: -315.086192 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -838.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.930800 (E_RNA) where: Base-Base interactions energy: -553.611 where: short stacking energy: -255.821 Base-Backbone interact. energy: -0.586 local terms energy: -284.733869 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -763.994235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.994235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.091333 (E_RNA) where: Base-Base interactions energy: -488.652 where: short stacking energy: -219.674 Base-Backbone interact. energy: 1.579 local terms energy: -278.018390 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -676.186086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.186086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.268797 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -172.097 Base-Backbone interact. energy: 0.389 local terms energy: -257.392353 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -716.730001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.730001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.657474 (E_RNA) where: Base-Base interactions energy: -452.138 where: short stacking energy: -202.331 Base-Backbone interact. energy: -1.261 local terms energy: -264.258951 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1226.183595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.183595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.514408 (E_RNA) where: Base-Base interactions energy: -830.846 where: short stacking energy: -352.064 Base-Backbone interact. energy: -1.964 local terms energy: -393.704452 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -109.850 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1200.695905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.695905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.162773 (E_RNA) where: Base-Base interactions energy: -818.813 where: short stacking energy: -354.524 Base-Backbone interact. energy: -0.248 local terms energy: -382.101040 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -116.198 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1141.617143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.617143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.104505 (E_RNA) where: Base-Base interactions energy: -789.614 where: short stacking energy: -335.434 Base-Backbone interact. energy: -0.543 local terms energy: -351.947926 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -103.908 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1133.398442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.398442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.654813 (E_RNA) where: Base-Base interactions energy: -787.423 where: short stacking energy: -345.565 Base-Backbone interact. energy: -0.786 local terms energy: -345.446600 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -107.407 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1083.628382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.628382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.976947 (E_RNA) where: Base-Base interactions energy: -758.504 where: short stacking energy: -325.389 Base-Backbone interact. energy: -1.897 local terms energy: -323.576259 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -99.097 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -984.282797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.282797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.530151 (E_RNA) where: Base-Base interactions energy: -684.578 where: short stacking energy: -302.531 Base-Backbone interact. energy: 4.593 local terms energy: -304.545723 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -844.801000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.801000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.520189 (E_RNA) where: Base-Base interactions energy: -565.887 where: short stacking energy: -233.990 Base-Backbone interact. energy: 2.686 local terms energy: -282.319088 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -787.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.501148 (E_RNA) where: Base-Base interactions energy: -517.197 where: short stacking energy: -208.241 Base-Backbone interact. energy: -0.418 local terms energy: -270.886886 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -708.608819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.608819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.248075 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -196.727 Base-Backbone interact. energy: 1.380 local terms energy: -274.103845 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -688.743851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.743851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.764282 (E_RNA) where: Base-Base interactions energy: -458.251 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.330 local terms energy: -233.182862 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1229.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.166275 (E_RNA) where: Base-Base interactions energy: -835.988 where: short stacking energy: -359.616 Base-Backbone interact. energy: -1.672 local terms energy: -392.505714 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -116.837 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1207.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.413828 (E_RNA) where: Base-Base interactions energy: -840.748 where: short stacking energy: -340.453 Base-Backbone interact. energy: -0.233 local terms energy: -367.433547 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1096.713030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.713030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.119885 (E_RNA) where: Base-Base interactions energy: -754.003 where: short stacking energy: -316.476 Base-Backbone interact. energy: -1.132 local terms energy: -341.985580 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -47.239 tors. eta vs tors. theta energy: -98.402 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1143.306412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.306412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.622233 (E_RNA) where: Base-Base interactions energy: -767.749 where: short stacking energy: -332.796 Base-Backbone interact. energy: -1.128 local terms energy: -374.745615 where: bonds (distance) C4'-P energy: -70.012 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -104.398 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1058.645511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.645511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.086081 (E_RNA) where: Base-Base interactions energy: -726.643 where: short stacking energy: -312.044 Base-Backbone interact. energy: -0.395 local terms energy: -332.048137 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -78.001 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -93.103 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -967.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.354933 (E_RNA) where: Base-Base interactions energy: -655.711 where: short stacking energy: -261.119 Base-Backbone interact. energy: 1.306 local terms energy: -313.949629 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -66.839 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -839.222311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.222311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.312597 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -231.074 Base-Backbone interact. energy: -1.624 local terms energy: -290.258154 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -743.057851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.057851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.652814 (E_RNA) where: Base-Base interactions energy: -497.056 where: short stacking energy: -242.831 Base-Backbone interact. energy: -1.214 local terms energy: -250.382381 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -695.529746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.823367 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -197.585 Base-Backbone interact. energy: -1.020 local terms energy: -255.294325 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -673.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.962042 (E_RNA) where: Base-Base interactions energy: -462.400 where: short stacking energy: -214.127 Base-Backbone interact. energy: -0.602 local terms energy: -210.959765 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1239.093884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.093884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.260386 (E_RNA) where: Base-Base interactions energy: -859.604 where: short stacking energy: -358.211 Base-Backbone interact. energy: -0.649 local terms energy: -379.007423 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -79.206 flat angles P-C4'-P energy: -58.209 tors. eta vs tors. theta energy: -116.602 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1206.191335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.191335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.739220 (E_RNA) where: Base-Base interactions energy: -825.940 where: short stacking energy: -352.560 Base-Backbone interact. energy: -1.969 local terms energy: -378.830193 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -106.710 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1151.093648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.093648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.360850 (E_RNA) where: Base-Base interactions energy: -797.999 where: short stacking energy: -333.462 Base-Backbone interact. energy: 2.792 local terms energy: -356.153074 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1064.207776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.207776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.590255 (E_RNA) where: Base-Base interactions energy: -712.760 where: short stacking energy: -297.601 Base-Backbone interact. energy: -0.085 local terms energy: -351.745929 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1083.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.026770 (E_RNA) where: Base-Base interactions energy: -734.719 where: short stacking energy: -305.223 Base-Backbone interact. energy: -1.756 local terms energy: -347.551906 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -993.128892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.128892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.539911 (E_RNA) where: Base-Base interactions energy: -667.329 where: short stacking energy: -289.631 Base-Backbone interact. energy: -1.600 local terms energy: -324.610726 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -87.686 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -826.494679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.494679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.553093 (E_RNA) where: Base-Base interactions energy: -532.648 where: short stacking energy: -230.881 Base-Backbone interact. energy: -1.544 local terms energy: -293.361196 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -693.462569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.462569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.069750 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -198.766 Base-Backbone interact. energy: -1.887 local terms energy: -244.178729 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -734.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.112688 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -214.910 Base-Backbone interact. energy: 3.323 local terms energy: -270.297639 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -676.076376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.076376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.909095 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -185.204 Base-Backbone interact. energy: 1.046 local terms energy: -236.402173 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1242.332492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.332492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.595310 (E_RNA) where: Base-Base interactions energy: -867.152 where: short stacking energy: -355.133 Base-Backbone interact. energy: -0.672 local terms energy: -374.770856 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -79.076 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -105.361 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1199.108495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.108495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.768193 (E_RNA) where: Base-Base interactions energy: -836.369 where: short stacking energy: -365.931 Base-Backbone interact. energy: -0.386 local terms energy: -363.013936 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -112.886 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1145.611862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.611862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.917757 (E_RNA) where: Base-Base interactions energy: -789.547 where: short stacking energy: -337.714 Base-Backbone interact. energy: 1.621 local terms energy: -357.992206 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -100.596 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1102.294822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.294822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.046810 (E_RNA) where: Base-Base interactions energy: -739.854 where: short stacking energy: -313.816 Base-Backbone interact. energy: -0.624 local terms energy: -362.568736 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -102.503 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1076.111200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.111200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.893880 (E_RNA) where: Base-Base interactions energy: -729.271 where: short stacking energy: -320.049 Base-Backbone interact. energy: -1.957 local terms energy: -345.665714 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -76.661 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1010.363586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.363586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.533940 (E_RNA) where: Base-Base interactions energy: -682.894 where: short stacking energy: -303.113 Base-Backbone interact. energy: -0.904 local terms energy: -326.735661 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -843.015161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.015161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.332311 (E_RNA) where: Base-Base interactions energy: -560.058 where: short stacking energy: -227.687 Base-Backbone interact. energy: -1.942 local terms energy: -281.332427 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -754.148360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.148360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.069097 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.900 local terms energy: -281.276909 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -684.808414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.808414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.468934 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -181.246 Base-Backbone interact. energy: 3.492 local terms energy: -238.577978 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -693.340360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.340360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.197255 (E_RNA) where: Base-Base interactions energy: -460.471 where: short stacking energy: -181.731 Base-Backbone interact. energy: -1.223 local terms energy: -233.503323 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1231.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.981116 (E_RNA) where: Base-Base interactions energy: -856.238 where: short stacking energy: -371.647 Base-Backbone interact. energy: -1.065 local terms energy: -374.677895 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -67.475 flat angles C4'-P-C4' energy: -75.503 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -111.480 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1202.101272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.101272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.691420 (E_RNA) where: Base-Base interactions energy: -839.145 where: short stacking energy: -348.938 Base-Backbone interact. energy: -1.965 local terms energy: -361.580998 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -108.401 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1158.204909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.063207 (E_RNA) where: Base-Base interactions energy: -788.893 where: short stacking energy: -340.121 Base-Backbone interact. energy: 3.673 local terms energy: -373.842865 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1081.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.622532 (E_RNA) where: Base-Base interactions energy: -740.735 where: short stacking energy: -318.261 Base-Backbone interact. energy: -0.547 local terms energy: -340.340941 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -103.589 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1108.912964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.912964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.301042 (E_RNA) where: Base-Base interactions energy: -761.848 where: short stacking energy: -318.800 Base-Backbone interact. energy: -0.385 local terms energy: -347.068487 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -99.503 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1028.007289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.007289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.773430 (E_RNA) where: Base-Base interactions energy: -708.036 where: short stacking energy: -304.859 Base-Backbone interact. energy: -2.018 local terms energy: -318.719399 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -91.079 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -878.218820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.218820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.822204 (E_RNA) where: Base-Base interactions energy: -572.318 where: short stacking energy: -259.190 Base-Backbone interact. energy: 0.550 local terms energy: -307.053669 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -742.698277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.698277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.865116 (E_RNA) where: Base-Base interactions energy: -467.175 where: short stacking energy: -209.822 Base-Backbone interact. energy: 0.256 local terms energy: -276.946632 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -725.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.174424 (E_RNA) where: Base-Base interactions energy: -476.573 where: short stacking energy: -199.620 Base-Backbone interact. energy: 2.513 local terms energy: -256.114482 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -662.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.515913 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -191.925 Base-Backbone interact. energy: 2.592 local terms energy: -261.303088 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1233.610531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.610531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.832163 (E_RNA) where: Base-Base interactions energy: -854.597 where: short stacking energy: -366.097 Base-Backbone interact. energy: -0.239 local terms energy: -378.996278 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -81.788 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1200.424804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.424804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.731611 (E_RNA) where: Base-Base interactions energy: -821.774 where: short stacking energy: -353.059 Base-Backbone interact. energy: -0.988 local terms energy: -377.969319 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -75.107 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -107.914 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1167.205360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.205360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.511794 (E_RNA) where: Base-Base interactions energy: -796.978 where: short stacking energy: -341.107 Base-Backbone interact. energy: -1.117 local terms energy: -369.416890 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -114.060 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1124.583103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.583103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.021015 (E_RNA) where: Base-Base interactions energy: -771.917 where: short stacking energy: -330.275 Base-Backbone interact. energy: -1.497 local terms energy: -351.607015 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -98.292 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1048.598031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.598031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.840331 (E_RNA) where: Base-Base interactions energy: -714.302 where: short stacking energy: -306.012 Base-Backbone interact. energy: -0.017 local terms energy: -334.521460 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -96.734 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1011.357935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.357935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.470389 (E_RNA) where: Base-Base interactions energy: -689.181 where: short stacking energy: -297.097 Base-Backbone interact. energy: 2.023 local terms energy: -325.312035 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -87.366 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -870.804657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.804657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.280379 (E_RNA) where: Base-Base interactions energy: -559.431 where: short stacking energy: -235.509 Base-Backbone interact. energy: -1.058 local terms energy: -310.792038 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -743.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.825181 (E_RNA) where: Base-Base interactions energy: -472.379 where: short stacking energy: -221.659 Base-Backbone interact. energy: -1.188 local terms energy: -271.258779 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -760.365884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.365884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.789357 (E_RNA) where: Base-Base interactions energy: -498.786 where: short stacking energy: -196.304 Base-Backbone interact. energy: 0.524 local terms energy: -263.527186 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -647.687876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.687876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.964772 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -176.512 Base-Backbone interact. energy: -3.054 local terms energy: -240.786713 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1211.403164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.403164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.617466 (E_RNA) where: Base-Base interactions energy: -829.679 where: short stacking energy: -355.105 Base-Backbone interact. energy: -2.000 local terms energy: -379.938770 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -112.008 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1202.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.006880 (E_RNA) where: Base-Base interactions energy: -818.166 where: short stacking energy: -356.739 Base-Backbone interact. energy: -0.564 local terms energy: -384.277611 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -84.157 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -106.345 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1147.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.784848 (E_RNA) where: Base-Base interactions energy: -787.155 where: short stacking energy: -336.464 Base-Backbone interact. energy: -0.837 local terms energy: -359.793606 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -102.859 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1104.668144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.668144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.336881 (E_RNA) where: Base-Base interactions energy: -781.379 where: short stacking energy: -318.860 Base-Backbone interact. energy: -1.601 local terms energy: -322.356897 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1003.828568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.828568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.363729 (E_RNA) where: Base-Base interactions energy: -673.311 where: short stacking energy: -310.449 Base-Backbone interact. energy: 6.933 local terms energy: -337.984958 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -52.490 tors. eta vs tors. theta energy: -89.474 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -963.469745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.469745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.596863 (E_RNA) where: Base-Base interactions energy: -645.993 where: short stacking energy: -274.446 Base-Backbone interact. energy: -0.564 local terms energy: -318.039122 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -861.763041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.763041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.027497 (E_RNA) where: Base-Base interactions energy: -565.373 where: short stacking energy: -248.579 Base-Backbone interact. energy: -0.420 local terms energy: -297.234577 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -739.502853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.502853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.643831 (E_RNA) where: Base-Base interactions energy: -484.651 where: short stacking energy: -213.719 Base-Backbone interact. energy: 2.483 local terms energy: -258.476402 where: bonds (distance) C4'-P energy: -63.540 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -750.791954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.439973 (E_RNA) where: Base-Base interactions energy: -487.955 where: short stacking energy: -210.714 Base-Backbone interact. energy: 0.006 local terms energy: -263.491445 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -658.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.237055 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -173.273 Base-Backbone interact. energy: 0.584 local terms energy: -249.548690 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1221.480608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.480608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.120235 (E_RNA) where: Base-Base interactions energy: -822.033 where: short stacking energy: -366.485 Base-Backbone interact. energy: -0.377 local terms energy: -399.710361 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -76.148 flat angles C4'-P-C4' energy: -84.770 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -116.591 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1182.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.441379 (E_RNA) where: Base-Base interactions energy: -816.364 where: short stacking energy: -350.032 Base-Backbone interact. energy: 1.320 local terms energy: -368.397259 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1151.085330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.755581 (E_RNA) where: Base-Base interactions energy: -790.974 where: short stacking energy: -354.501 Base-Backbone interact. energy: -0.317 local terms energy: -360.465084 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -115.090 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1104.855905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.855905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.287271 (E_RNA) where: Base-Base interactions energy: -754.526 where: short stacking energy: -316.476 Base-Backbone interact. energy: -0.794 local terms energy: -349.967435 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1020.994403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.132036 (E_RNA) where: Base-Base interactions energy: -684.033 where: short stacking energy: -303.652 Base-Backbone interact. energy: -1.050 local terms energy: -337.049209 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -933.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.435216 (E_RNA) where: Base-Base interactions energy: -624.570 where: short stacking energy: -260.891 Base-Backbone interact. energy: -0.722 local terms energy: -309.142488 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -79.554 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -826.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.749639 (E_RNA) where: Base-Base interactions energy: -535.359 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.542 local terms energy: -290.849178 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -780.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.441393 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -228.601 Base-Backbone interact. energy: -0.994 local terms energy: -253.027963 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -693.986757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.986757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.418970 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -195.836 Base-Backbone interact. energy: -2.519 local terms energy: -244.733579 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -678.990306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.990306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.102845 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -174.094 Base-Backbone interact. energy: -1.038 local terms energy: -257.455383 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1222.885710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.885710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.864764 (E_RNA) where: Base-Base interactions energy: -827.110 where: short stacking energy: -347.840 Base-Backbone interact. energy: -1.619 local terms energy: -396.135938 where: bonds (distance) C4'-P energy: -80.810 bonds (distance) P-C4' energy: -77.161 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -55.681 tors. eta vs tors. theta energy: -106.776 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1175.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.799093 (E_RNA) where: Base-Base interactions energy: -816.936 where: short stacking energy: -369.427 Base-Backbone interact. energy: -2.005 local terms energy: -356.857834 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1158.309604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.309604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.088111 (E_RNA) where: Base-Base interactions energy: -790.924 where: short stacking energy: -335.688 Base-Backbone interact. energy: -1.222 local terms energy: -366.941825 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -79.325 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -104.229 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1134.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.545759 (E_RNA) where: Base-Base interactions energy: -765.688 where: short stacking energy: -327.031 Base-Backbone interact. energy: -0.469 local terms energy: -368.388899 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -104.222 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1021.052372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.052372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.504557 (E_RNA) where: Base-Base interactions energy: -699.315 where: short stacking energy: -299.445 Base-Backbone interact. energy: 2.051 local terms energy: -324.240541 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -917.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.012410 (E_RNA) where: Base-Base interactions energy: -616.038 where: short stacking energy: -270.503 Base-Backbone interact. energy: 0.641 local terms energy: -302.614913 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -819.139268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.795309 (E_RNA) where: Base-Base interactions energy: -551.599 where: short stacking energy: -233.280 Base-Backbone interact. energy: 2.081 local terms energy: -270.277629 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -778.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.895336 (E_RNA) where: Base-Base interactions energy: -516.563 where: short stacking energy: -205.490 Base-Backbone interact. energy: -0.089 local terms energy: -262.243015 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -707.887654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.887654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.467862 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -189.914 Base-Backbone interact. energy: -1.075 local terms energy: -268.638493 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -666.002908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.002908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.470157 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -166.967 Base-Backbone interact. energy: 1.441 local terms energy: -261.584916 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1215.683764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.981701 (E_RNA) where: Base-Base interactions energy: -828.693 where: short stacking energy: -355.759 Base-Backbone interact. energy: -0.643 local terms energy: -386.645816 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -56.444 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1188.292652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.292652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.729275 (E_RNA) where: Base-Base interactions energy: -811.851 where: short stacking energy: -355.040 Base-Backbone interact. energy: -1.440 local terms energy: -375.438756 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -70.452 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -112.138 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1143.340643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.340643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.992076 (E_RNA) where: Base-Base interactions energy: -767.545 where: short stacking energy: -335.474 Base-Backbone interact. energy: -0.758 local terms energy: -375.689359 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -78.222 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -99.001 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1112.871412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.871412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.120795 (E_RNA) where: Base-Base interactions energy: -757.632 where: short stacking energy: -334.635 Base-Backbone interact. energy: 0.682 local terms energy: -356.170509 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1019.490250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.490250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.119203 (E_RNA) where: Base-Base interactions energy: -683.511 where: short stacking energy: -297.929 Base-Backbone interact. energy: -0.985 local terms energy: -335.622855 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -936.874484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.874484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.690695 (E_RNA) where: Base-Base interactions energy: -604.132 where: short stacking energy: -267.852 Base-Backbone interact. energy: 0.402 local terms energy: -334.960549 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -892.632398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.632398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.148089 (E_RNA) where: Base-Base interactions energy: -603.799 where: short stacking energy: -257.531 Base-Backbone interact. energy: -1.844 local terms energy: -287.504630 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -808.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.535030 (E_RNA) where: Base-Base interactions energy: -515.941 where: short stacking energy: -234.539 Base-Backbone interact. energy: -0.854 local terms energy: -291.740591 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -707.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.421426 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -197.088 Base-Backbone interact. energy: 0.207 local terms energy: -274.926871 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -674.977994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.977994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.670331 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -190.417 Base-Backbone interact. energy: -0.963 local terms energy: -247.266670 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1246.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.799136 (E_RNA) where: Base-Base interactions energy: -847.428 where: short stacking energy: -372.855 Base-Backbone interact. energy: -1.250 local terms energy: -398.121147 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -84.636 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -110.382 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1180.108355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.108355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.454803 (E_RNA) where: Base-Base interactions energy: -819.852 where: short stacking energy: -364.664 Base-Backbone interact. energy: -1.137 local terms energy: -359.466234 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1136.239070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.239070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.846932 (E_RNA) where: Base-Base interactions energy: -776.609 where: short stacking energy: -336.742 Base-Backbone interact. energy: -1.311 local terms energy: -358.927196 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -81.244 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1127.372888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.372888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.579471 (E_RNA) where: Base-Base interactions energy: -777.163 where: short stacking energy: -326.970 Base-Backbone interact. energy: -0.527 local terms energy: -349.890013 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -103.631 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -998.088140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.088140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.436855 (E_RNA) where: Base-Base interactions energy: -670.312 where: short stacking energy: -290.869 Base-Backbone interact. energy: -1.101 local terms energy: -327.023954 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -931.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.075710 (E_RNA) where: Base-Base interactions energy: -624.969 where: short stacking energy: -274.406 Base-Backbone interact. energy: -0.184 local terms energy: -306.922613 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -894.439053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.439053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.108005 (E_RNA) where: Base-Base interactions energy: -601.460 where: short stacking energy: -241.092 Base-Backbone interact. energy: 0.875 local terms energy: -294.523459 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -809.500013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.500013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.807738 (E_RNA) where: Base-Base interactions energy: -544.687 where: short stacking energy: -229.452 Base-Backbone interact. energy: 3.100 local terms energy: -268.220321 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -683.990061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.990061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.165413 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -185.819 Base-Backbone interact. energy: 2.295 local terms energy: -260.366657 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -700.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.537013 (E_RNA) where: Base-Base interactions energy: -449.416 where: short stacking energy: -188.765 Base-Backbone interact. energy: -1.097 local terms energy: -251.024389 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1230.015583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.015583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.534756 (E_RNA) where: Base-Base interactions energy: -841.516 where: short stacking energy: -359.999 Base-Backbone interact. energy: -0.417 local terms energy: -388.601040 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -91.054 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -111.120 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1181.625475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.625475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.242163 (E_RNA) where: Base-Base interactions energy: -798.960 where: short stacking energy: -343.181 Base-Backbone interact. energy: -0.337 local terms energy: -382.945599 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -105.868 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1174.168460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.168460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.325569 (E_RNA) where: Base-Base interactions energy: -807.638 where: short stacking energy: -343.844 Base-Backbone interact. energy: -0.968 local terms energy: -365.719754 where: bonds (distance) C4'-P energy: -73.194 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1140.259719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.259719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.096259 (E_RNA) where: Base-Base interactions energy: -795.540 where: short stacking energy: -337.919 Base-Backbone interact. energy: -0.410 local terms energy: -345.145823 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -102.530 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -987.302037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.302037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.770875 (E_RNA) where: Base-Base interactions energy: -670.612 where: short stacking energy: -297.493 Base-Backbone interact. energy: 3.590 local terms energy: -320.748837 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1001.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.883974 (E_RNA) where: Base-Base interactions energy: -666.191 where: short stacking energy: -305.297 Base-Backbone interact. energy: -0.428 local terms energy: -335.264917 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -59.365 tors. eta vs tors. theta energy: -92.739 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -875.981904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.981904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.562878 (E_RNA) where: Base-Base interactions energy: -579.786 where: short stacking energy: -248.780 Base-Backbone interact. energy: -1.098 local terms energy: -295.678768 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -826.078168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.432067 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -231.477 Base-Backbone interact. energy: 0.929 local terms energy: -276.878841 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -747.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.523558 (E_RNA) where: Base-Base interactions energy: -476.035 where: short stacking energy: -211.605 Base-Backbone interact. energy: -0.474 local terms energy: -275.014689 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -671.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.275129 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -167.953 Base-Backbone interact. energy: 1.946 local terms energy: -262.805805 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1212.593376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.593376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.054274 (E_RNA) where: Base-Base interactions energy: -824.027 where: short stacking energy: -354.611 Base-Backbone interact. energy: 1.150 local terms energy: -390.177479 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1190.794260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.794260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.813469 (E_RNA) where: Base-Base interactions energy: -810.660 where: short stacking energy: -370.646 Base-Backbone interact. energy: -0.619 local terms energy: -380.534253 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -115.923 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1161.750674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.750674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.134155 (E_RNA) where: Base-Base interactions energy: -804.846 where: short stacking energy: -349.672 Base-Backbone interact. energy: -1.179 local terms energy: -356.108516 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -102.689 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1139.340798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.772575 (E_RNA) where: Base-Base interactions energy: -795.107 where: short stacking energy: -335.565 Base-Backbone interact. energy: -1.664 local terms energy: -343.002076 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1009.121183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.121183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.298741 (E_RNA) where: Base-Base interactions energy: -670.372 where: short stacking energy: -305.960 Base-Backbone interact. energy: -1.116 local terms energy: -337.810115 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -963.302617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.302617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.888601 (E_RNA) where: Base-Base interactions energy: -654.996 where: short stacking energy: -272.820 Base-Backbone interact. energy: -1.122 local terms energy: -307.770440 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -869.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.641696 (E_RNA) where: Base-Base interactions energy: -596.018 where: short stacking energy: -259.407 Base-Backbone interact. energy: -0.569 local terms energy: -274.054642 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -832.766527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.766527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.755041 (E_RNA) where: Base-Base interactions energy: -550.377 where: short stacking energy: -239.383 Base-Backbone interact. energy: 1.110 local terms energy: -284.488396 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -72.072 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -709.260222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.260222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.188608 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -212.886 Base-Backbone interact. energy: -1.075 local terms energy: -272.700775 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -664.441876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.441876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.083342 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -172.365 Base-Backbone interact. energy: 2.162 local terms energy: -226.821758 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1213.581839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.273260 (E_RNA) where: Base-Base interactions energy: -844.205 where: short stacking energy: -357.187 Base-Backbone interact. energy: -1.210 local terms energy: -368.857595 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -67.963 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -106.273 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1199.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.642175 (E_RNA) where: Base-Base interactions energy: -827.817 where: short stacking energy: -349.165 Base-Backbone interact. energy: -0.237 local terms energy: -371.588413 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -84.722 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -107.933 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1163.984945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.984945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.466802 (E_RNA) where: Base-Base interactions energy: -814.326 where: short stacking energy: -340.334 Base-Backbone interact. energy: -1.116 local terms energy: -349.024391 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -104.307 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1145.194043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.194043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.676158 (E_RNA) where: Base-Base interactions energy: -784.443 where: short stacking energy: -346.445 Base-Backbone interact. energy: 0.913 local terms energy: -362.145513 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -102.520 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -968.052236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.052236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.567491 (E_RNA) where: Base-Base interactions energy: -634.341 where: short stacking energy: -272.950 Base-Backbone interact. energy: -1.333 local terms energy: -332.893381 where: bonds (distance) C4'-P energy: -63.163 bonds (distance) P-C4' energy: -68.119 flat angles C4'-P-C4' energy: -82.359 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -941.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.947997 (E_RNA) where: Base-Base interactions energy: -627.739 where: short stacking energy: -276.869 Base-Backbone interact. energy: -0.006 local terms energy: -314.203282 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -884.119117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.119117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.919208 (E_RNA) where: Base-Base interactions energy: -577.560 where: short stacking energy: -250.877 Base-Backbone interact. energy: -0.401 local terms energy: -306.958125 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -800.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.218590 (E_RNA) where: Base-Base interactions energy: -538.577 where: short stacking energy: -232.682 Base-Backbone interact. energy: -0.481 local terms energy: -262.160427 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -684.632420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.632420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.675038 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -194.819 Base-Backbone interact. energy: 0.222 local terms energy: -246.875052 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -675.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.625068 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -187.835 Base-Backbone interact. energy: 4.595 local terms energy: -259.464401 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -68.153 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1238.506586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.506586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.799873 (E_RNA) where: Base-Base interactions energy: -854.065 where: short stacking energy: -368.421 Base-Backbone interact. energy: -0.695 local terms energy: -384.039923 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -117.045 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1207.415880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.415880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.906083 (E_RNA) where: Base-Base interactions energy: -828.169 where: short stacking energy: -357.232 Base-Backbone interact. energy: -0.936 local terms energy: -378.801024 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -110.181 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1183.776302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.776302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.438163 (E_RNA) where: Base-Base interactions energy: -816.920 where: short stacking energy: -323.863 Base-Backbone interact. energy: -1.272 local terms energy: -366.245900 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -106.779 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1135.977760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.977760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.559308 (E_RNA) where: Base-Base interactions energy: -782.183 where: short stacking energy: -332.460 Base-Backbone interact. energy: -1.364 local terms energy: -353.012737 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1027.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.072139 (E_RNA) where: Base-Base interactions energy: -696.480 where: short stacking energy: -308.060 Base-Backbone interact. energy: 1.971 local terms energy: -333.562756 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -93.226 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1002.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.653504 (E_RNA) where: Base-Base interactions energy: -673.583 where: short stacking energy: -275.488 Base-Backbone interact. energy: -0.489 local terms energy: -329.581240 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -78.142 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -939.020331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.020331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.203980 (E_RNA) where: Base-Base interactions energy: -662.137 where: short stacking energy: -259.356 Base-Backbone interact. energy: 0.617 local terms energy: -277.684298 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -841.272066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.272066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.810571 (E_RNA) where: Base-Base interactions energy: -561.268 where: short stacking energy: -248.527 Base-Backbone interact. energy: 4.597 local terms energy: -285.140006 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -784.009812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.009812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.238051 (E_RNA) where: Base-Base interactions energy: -497.637 where: short stacking energy: -216.937 Base-Backbone interact. energy: 0.103 local terms energy: -287.704046 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -650.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.382428 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -161.991 Base-Backbone interact. energy: -1.299 local terms energy: -255.807406 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1261.887366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.887366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.188739 (E_RNA) where: Base-Base interactions energy: -867.858 where: short stacking energy: -371.686 Base-Backbone interact. energy: -2.310 local terms energy: -392.021426 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -113.584 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1212.080095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.080095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.809103 (E_RNA) where: Base-Base interactions energy: -842.100 where: short stacking energy: -359.534 Base-Backbone interact. energy: 0.200 local terms energy: -370.909158 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -85.631 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -110.501 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1170.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.093347 (E_RNA) where: Base-Base interactions energy: -798.103 where: short stacking energy: -342.636 Base-Backbone interact. energy: 0.899 local terms energy: -373.889393 where: bonds (distance) C4'-P energy: -74.097 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1107.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.188861 (E_RNA) where: Base-Base interactions energy: -744.798 where: short stacking energy: -312.695 Base-Backbone interact. energy: -0.993 local terms energy: -362.397818 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -105.292 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1035.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.675261 (E_RNA) where: Base-Base interactions energy: -690.191 where: short stacking energy: -297.813 Base-Backbone interact. energy: -1.167 local terms energy: -344.317394 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -999.518439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.181100 (E_RNA) where: Base-Base interactions energy: -676.291 where: short stacking energy: -293.031 Base-Backbone interact. energy: 0.451 local terms energy: -324.341383 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -925.160872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.160872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.927908 (E_RNA) where: Base-Base interactions energy: -646.398 where: short stacking energy: -272.196 Base-Backbone interact. energy: 0.500 local terms energy: -280.030399 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -806.077294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.077294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.249724 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -245.039 Base-Backbone interact. energy: 3.125 local terms energy: -298.888625 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -743.704139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.704139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.900726 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -217.614 Base-Backbone interact. energy: -1.395 local terms energy: -286.102694 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -723.908539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.908539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.321566 (E_RNA) where: Base-Base interactions energy: -459.759 where: short stacking energy: -206.268 Base-Backbone interact. energy: 0.122 local terms energy: -267.684564 where: bonds (distance) C4'-P energy: -63.266 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1261.927475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.927475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.541091 (E_RNA) where: Base-Base interactions energy: -872.788 where: short stacking energy: -372.227 Base-Backbone interact. energy: 0.589 local terms energy: -390.341993 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -83.380 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -118.640 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1216.908641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.908641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.453640 (E_RNA) where: Base-Base interactions energy: -818.143 where: short stacking energy: -335.852 Base-Backbone interact. energy: -1.802 local terms energy: -397.508682 where: bonds (distance) C4'-P energy: -75.059 bonds (distance) P-C4' energy: -79.924 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -108.683 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1157.042668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.042668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.680385 (E_RNA) where: Base-Base interactions energy: -781.244 where: short stacking energy: -338.150 Base-Backbone interact. energy: -0.722 local terms energy: -375.715027 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -82.103 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1109.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.630212 (E_RNA) where: Base-Base interactions energy: -738.419 where: short stacking energy: -310.988 Base-Backbone interact. energy: -2.037 local terms energy: -370.174012 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -103.795 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1033.375846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.375846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.805708 (E_RNA) where: Base-Base interactions energy: -702.037 where: short stacking energy: -300.789 Base-Backbone interact. energy: -0.743 local terms energy: -331.025376 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -976.278684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.278684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.033429 (E_RNA) where: Base-Base interactions energy: -668.737 where: short stacking energy: -300.652 Base-Backbone interact. energy: 0.120 local terms energy: -308.415750 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -86.998 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -941.509532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.264857 (E_RNA) where: Base-Base interactions energy: -646.544 where: short stacking energy: -273.466 Base-Backbone interact. energy: 0.193 local terms energy: -295.914282 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -823.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.064237 (E_RNA) where: Base-Base interactions energy: -560.663 where: short stacking energy: -242.333 Base-Backbone interact. energy: -0.568 local terms energy: -262.833696 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -698.790252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.790252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.053052 (E_RNA) where: Base-Base interactions energy: -467.229 where: short stacking energy: -222.332 Base-Backbone interact. energy: -1.682 local terms energy: -233.141419 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -695.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.105734 (E_RNA) where: Base-Base interactions energy: -448.796 where: short stacking energy: -196.879 Base-Backbone interact. energy: -1.137 local terms energy: -246.173544 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1230.251422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.251422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.452361 (E_RNA) where: Base-Base interactions energy: -850.588 where: short stacking energy: -354.126 Base-Backbone interact. energy: -0.568 local terms energy: -379.297130 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -112.580 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1222.688793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.688793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.098027 (E_RNA) where: Base-Base interactions energy: -842.795 where: short stacking energy: -348.913 Base-Backbone interact. energy: -1.616 local terms energy: -378.686966 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -106.052 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1164.249334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.249334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.839056 (E_RNA) where: Base-Base interactions energy: -807.566 where: short stacking energy: -352.700 Base-Backbone interact. energy: 1.067 local terms energy: -358.340237 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -99.584 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1123.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.508326 (E_RNA) where: Base-Base interactions energy: -775.018 where: short stacking energy: -341.719 Base-Backbone interact. energy: -0.287 local terms energy: -349.202334 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -105.530 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1001.557596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.557596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.904643 (E_RNA) where: Base-Base interactions energy: -667.048 where: short stacking energy: -292.229 Base-Backbone interact. energy: 0.610 local terms energy: -335.467065 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -70.754 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -91.138 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1008.702267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.702267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.063792 (E_RNA) where: Base-Base interactions energy: -686.800 where: short stacking energy: -301.212 Base-Backbone interact. energy: -1.815 local terms energy: -320.448675 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -960.456697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.456697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.464472 (E_RNA) where: Base-Base interactions energy: -654.750 where: short stacking energy: -276.554 Base-Backbone interact. energy: 0.907 local terms energy: -307.620858 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -828.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.569348 (E_RNA) where: Base-Base interactions energy: -565.754 where: short stacking energy: -249.956 Base-Backbone interact. energy: -0.861 local terms energy: -262.954076 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -699.038296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.038296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.988616 (E_RNA) where: Base-Base interactions energy: -449.697 where: short stacking energy: -200.088 Base-Backbone interact. energy: -0.834 local terms energy: -251.457344 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -673.671532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.671532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.702138 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -198.542 Base-Backbone interact. energy: -0.681 local terms energy: -245.507946 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1235.970801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.970801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.475121 (E_RNA) where: Base-Base interactions energy: -851.138 where: short stacking energy: -373.371 Base-Backbone interact. energy: -1.106 local terms energy: -384.231224 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -84.790 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -116.009 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1209.985164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.985164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.258217 (E_RNA) where: Base-Base interactions energy: -819.026 where: short stacking energy: -356.213 Base-Backbone interact. energy: -1.314 local terms energy: -389.917845 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -86.694 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -110.814 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1165.731234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.731234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.554219 (E_RNA) where: Base-Base interactions energy: -791.656 where: short stacking energy: -332.819 Base-Backbone interact. energy: -1.351 local terms energy: -373.547344 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -74.512 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -108.725 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1165.686142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.559685 (E_RNA) where: Base-Base interactions energy: -813.182 where: short stacking energy: -318.571 Base-Backbone interact. energy: -1.030 local terms energy: -352.347960 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -101.157 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1021.326745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.205456 (E_RNA) where: Base-Base interactions energy: -686.113 where: short stacking energy: -301.557 Base-Backbone interact. energy: -1.475 local terms energy: -334.617912 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -70.451 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -965.570945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.570945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.152669 (E_RNA) where: Base-Base interactions energy: -639.895 where: short stacking energy: -274.328 Base-Backbone interact. energy: -0.493 local terms energy: -325.765258 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -932.651343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.651343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.870549 (E_RNA) where: Base-Base interactions energy: -645.413 where: short stacking energy: -272.964 Base-Backbone interact. energy: 1.102 local terms energy: -289.559072 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -819.422601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.422601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665130 (E_RNA) where: Base-Base interactions energy: -540.132 where: short stacking energy: -232.881 Base-Backbone interact. energy: -0.244 local terms energy: -279.288772 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -722.417454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.417454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.618604 (E_RNA) where: Base-Base interactions energy: -461.221 where: short stacking energy: -201.481 Base-Backbone interact. energy: -0.745 local terms energy: -262.652828 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -650.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.668797 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -186.843 Base-Backbone interact. energy: 1.102 local terms energy: -236.666942 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1244.209686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.209686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.846694 (E_RNA) where: Base-Base interactions energy: -853.444 where: short stacking energy: -358.233 Base-Backbone interact. energy: -0.579 local terms energy: -390.823063 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -58.893 tors. eta vs tors. theta energy: -114.346 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1200.238623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.028194 (E_RNA) where: Base-Base interactions energy: -841.499 where: short stacking energy: -360.258 Base-Backbone interact. energy: -1.713 local terms energy: -357.816511 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -113.596 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1177.427794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.427794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.621093 (E_RNA) where: Base-Base interactions energy: -801.072 where: short stacking energy: -327.769 Base-Backbone interact. energy: -0.754 local terms energy: -375.795168 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1174.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.582679 (E_RNA) where: Base-Base interactions energy: -794.052 where: short stacking energy: -340.501 Base-Backbone interact. energy: -0.115 local terms energy: -381.415421 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -78.906 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -107.875 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1015.046993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.046993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.765522 (E_RNA) where: Base-Base interactions energy: -694.212 where: short stacking energy: -296.150 Base-Backbone interact. energy: -0.842 local terms energy: -320.711204 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -87.282 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -996.205195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.205195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.557823 (E_RNA) where: Base-Base interactions energy: -674.813 where: short stacking energy: -287.899 Base-Backbone interact. energy: 0.689 local terms energy: -322.433697 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -931.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.127035 (E_RNA) where: Base-Base interactions energy: -626.663 where: short stacking energy: -276.749 Base-Backbone interact. energy: -1.373 local terms energy: -305.091093 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -818.956573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.956573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.840458 (E_RNA) where: Base-Base interactions energy: -536.865 where: short stacking energy: -217.463 Base-Backbone interact. energy: -3.906 local terms energy: -279.069387 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -725.087952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.087952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.337673 (E_RNA) where: Base-Base interactions energy: -457.756 where: short stacking energy: -202.865 Base-Backbone interact. energy: -0.988 local terms energy: -267.593968 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -682.246046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.246046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.437234 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -173.539 Base-Backbone interact. energy: 0.250 local terms energy: -247.515765 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1248.669700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.669700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.109781 (E_RNA) where: Base-Base interactions energy: -860.687 where: short stacking energy: -379.273 Base-Backbone interact. energy: -0.913 local terms energy: -387.510693 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -80.935 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -114.566 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1209.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.638868 (E_RNA) where: Base-Base interactions energy: -831.479 where: short stacking energy: -340.357 Base-Backbone interact. energy: -1.220 local terms energy: -377.939864 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -82.448 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -110.657 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1169.015845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.015845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.901555 (E_RNA) where: Base-Base interactions energy: -795.114 where: short stacking energy: -348.279 Base-Backbone interact. energy: -0.901 local terms energy: -373.886453 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -110.539 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1150.464072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.464072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.019598 (E_RNA) where: Base-Base interactions energy: -797.493 where: short stacking energy: -342.127 Base-Backbone interact. energy: -1.750 local terms energy: -351.776256 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -107.538 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1007.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.367097 (E_RNA) where: Base-Base interactions energy: -688.200 where: short stacking energy: -310.240 Base-Backbone interact. energy: -1.395 local terms energy: -317.772091 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -91.546 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -972.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.500504 (E_RNA) where: Base-Base interactions energy: -671.997 where: short stacking energy: -291.340 Base-Backbone interact. energy: 2.738 local terms energy: -304.241605 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -909.055049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.055049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.910194 (E_RNA) where: Base-Base interactions energy: -607.704 where: short stacking energy: -266.057 Base-Backbone interact. energy: -0.341 local terms energy: -301.865172 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -795.733664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.733664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.506968 (E_RNA) where: Base-Base interactions energy: -515.154 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.632 local terms energy: -281.720260 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -716.635139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.700364 (E_RNA) where: Base-Base interactions energy: -452.245 where: short stacking energy: -188.723 Base-Backbone interact. energy: -1.606 local terms energy: -266.849494 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -689.447355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.447355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.186889 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -186.489 Base-Backbone interact. energy: -0.834 local terms energy: -254.402542 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1250.508526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.508526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.810862 (E_RNA) where: Base-Base interactions energy: -852.492 where: short stacking energy: -376.941 Base-Backbone interact. energy: -1.932 local terms energy: -396.387202 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -79.011 flat angles C4'-P-C4' energy: -79.507 flat angles P-C4'-P energy: -58.151 tors. eta vs tors. theta energy: -116.840 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1185.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.207974 (E_RNA) where: Base-Base interactions energy: -808.758 where: short stacking energy: -355.917 Base-Backbone interact. energy: -1.553 local terms energy: -376.897441 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -112.805 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1146.173638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.173638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.681761 (E_RNA) where: Base-Base interactions energy: -796.110 where: short stacking energy: -329.604 Base-Backbone interact. energy: -1.175 local terms energy: -349.396356 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -96.144 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1159.436446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.436446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.735178 (E_RNA) where: Base-Base interactions energy: -787.066 where: short stacking energy: -333.053 Base-Backbone interact. energy: 0.857 local terms energy: -373.526123 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -72.155 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -115.896 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1027.580757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.580757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.416256 (E_RNA) where: Base-Base interactions energy: -696.116 where: short stacking energy: -297.496 Base-Backbone interact. energy: 0.413 local terms energy: -332.713132 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -91.159 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -955.372183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.372183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.644299 (E_RNA) where: Base-Base interactions energy: -647.061 where: short stacking energy: -284.478 Base-Backbone interact. energy: -0.115 local terms energy: -309.468281 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -972.736472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.736472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.350954 (E_RNA) where: Base-Base interactions energy: -670.030 where: short stacking energy: -294.632 Base-Backbone interact. energy: -2.130 local terms energy: -301.191061 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -73.231 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -80.767 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -792.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.542106 (E_RNA) where: Base-Base interactions energy: -510.801 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.623 local terms energy: -282.117958 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -709.509990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.509990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.577380 (E_RNA) where: Base-Base interactions energy: -450.129 where: short stacking energy: -203.196 Base-Backbone interact. energy: 1.524 local terms energy: -261.972290 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -680.125586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.125586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.964433 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -188.682 Base-Backbone interact. energy: -1.721 local terms energy: -253.647985 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1257.190135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.190135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.608232 (E_RNA) where: Base-Base interactions energy: -855.838 where: short stacking energy: -370.396 Base-Backbone interact. energy: -1.868 local terms energy: -399.901819 where: bonds (distance) C4'-P energy: -69.941 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1216.207097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.207097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.064545 (E_RNA) where: Base-Base interactions energy: -834.529 where: short stacking energy: -363.736 Base-Backbone interact. energy: 1.013 local terms energy: -383.548176 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1170.124019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.124019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.695914 (E_RNA) where: Base-Base interactions energy: -798.730 where: short stacking energy: -329.567 Base-Backbone interact. energy: -2.480 local terms energy: -369.485963 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -76.337 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -111.782 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1161.203197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.203197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.930963 (E_RNA) where: Base-Base interactions energy: -814.615 where: short stacking energy: -343.231 Base-Backbone interact. energy: -1.838 local terms energy: -345.477491 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -99.530 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -978.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.503104 (E_RNA) where: Base-Base interactions energy: -662.328 where: short stacking energy: -285.787 Base-Backbone interact. energy: -0.151 local terms energy: -316.023817 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -978.233608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.233608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.569674 (E_RNA) where: Base-Base interactions energy: -669.455 where: short stacking energy: -284.755 Base-Backbone interact. energy: 1.923 local terms energy: -311.037558 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -975.194509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.194509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.642985 (E_RNA) where: Base-Base interactions energy: -675.883 where: short stacking energy: -278.870 Base-Backbone interact. energy: 3.199 local terms energy: -302.958930 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -84.922 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -800.839955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.839955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.706530 (E_RNA) where: Base-Base interactions energy: -532.836 where: short stacking energy: -226.929 Base-Backbone interact. energy: -1.242 local terms energy: -267.628287 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -717.071178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.071178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.665305 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -192.139 Base-Backbone interact. energy: -0.808 local terms energy: -273.972180 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -659.799765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.799765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.247497 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -178.333 Base-Backbone interact. energy: 1.702 local terms energy: -235.047384 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1242.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.311406 (E_RNA) where: Base-Base interactions energy: -854.048 where: short stacking energy: -364.616 Base-Backbone interact. energy: -1.630 local terms energy: -387.632938 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -114.015 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1188.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.171025 (E_RNA) where: Base-Base interactions energy: -809.985 where: short stacking energy: -337.711 Base-Backbone interact. energy: -1.372 local terms energy: -377.813435 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -71.018 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1183.586286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.586286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.746503 (E_RNA) where: Base-Base interactions energy: -809.898 where: short stacking energy: -342.770 Base-Backbone interact. energy: -0.503 local terms energy: -373.345179 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -103.218 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1168.030296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.030296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.365031 (E_RNA) where: Base-Base interactions energy: -796.915 where: short stacking energy: -348.802 Base-Backbone interact. energy: -0.589 local terms energy: -371.860592 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -81.895 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -113.955 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -953.326196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.326196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.702417 (E_RNA) where: Base-Base interactions energy: -630.320 where: short stacking energy: -283.263 Base-Backbone interact. energy: 1.796 local terms energy: -325.178850 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -77.829 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -974.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.277482 (E_RNA) where: Base-Base interactions energy: -634.971 where: short stacking energy: -291.034 Base-Backbone interact. energy: -1.642 local terms energy: -338.664235 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -927.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.329812 (E_RNA) where: Base-Base interactions energy: -641.437 where: short stacking energy: -265.941 Base-Backbone interact. energy: -1.263 local terms energy: -285.629427 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -720.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.512965 (E_RNA) where: Base-Base interactions energy: -457.025 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.800 local terms energy: -263.688398 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -781.438487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.438487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.485784 (E_RNA) where: Base-Base interactions energy: -511.355 where: short stacking energy: -221.050 Base-Backbone interact. energy: -0.881 local terms energy: -270.249449 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -678.898558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.898558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.110884 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -199.098 Base-Backbone interact. energy: -0.125 local terms energy: -239.059754 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1246.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.652823 (E_RNA) where: Base-Base interactions energy: -873.467 where: short stacking energy: -379.179 Base-Backbone interact. energy: -0.276 local terms energy: -372.909755 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -79.261 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1166.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.029643 (E_RNA) where: Base-Base interactions energy: -803.188 where: short stacking energy: -323.728 Base-Backbone interact. energy: 7.458 local terms energy: -371.299339 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -79.099 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -100.899 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1183.866650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.707391 (E_RNA) where: Base-Base interactions energy: -817.790 where: short stacking energy: -357.778 Base-Backbone interact. energy: 1.877 local terms energy: -368.794403 where: bonds (distance) C4'-P energy: -68.444 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1162.858889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.858889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.895382 (E_RNA) where: Base-Base interactions energy: -795.483 where: short stacking energy: -348.528 Base-Backbone interact. energy: -1.292 local terms energy: -368.119866 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -109.592 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -993.938276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.938276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.623067 (E_RNA) where: Base-Base interactions energy: -691.854 where: short stacking energy: -294.335 Base-Backbone interact. energy: -0.597 local terms energy: -302.172008 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -960.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.139193 (E_RNA) where: Base-Base interactions energy: -638.216 where: short stacking energy: -292.224 Base-Backbone interact. energy: -0.443 local terms energy: -322.480467 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -87.496 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -915.837887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.837887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.620014 (E_RNA) where: Base-Base interactions energy: -603.127 where: short stacking energy: -256.899 Base-Backbone interact. energy: -0.220 local terms energy: -313.273434 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -746.876057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.876057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.980434 (E_RNA) where: Base-Base interactions energy: -486.051 where: short stacking energy: -228.653 Base-Backbone interact. energy: -1.861 local terms energy: -260.069149 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -789.184210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.184210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.146460 (E_RNA) where: Base-Base interactions energy: -532.092 where: short stacking energy: -223.461 Base-Backbone interact. energy: -0.446 local terms energy: -257.609047 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -658.286602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.286602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.175337 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -164.486 Base-Backbone interact. energy: 0.594 local terms energy: -252.492960 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1235.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.049893 (E_RNA) where: Base-Base interactions energy: -847.711 where: short stacking energy: -373.186 Base-Backbone interact. energy: 0.000 local terms energy: -388.339124 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -119.868 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1223.210824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.210824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.594668 (E_RNA) where: Base-Base interactions energy: -840.775 where: short stacking energy: -362.372 Base-Backbone interact. energy: -1.157 local terms energy: -381.663353 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -115.032 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1145.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.346121 (E_RNA) where: Base-Base interactions energy: -802.241 where: short stacking energy: -329.247 Base-Backbone interact. energy: -1.413 local terms energy: -342.692542 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -98.887 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1168.456874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.456874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.005148 (E_RNA) where: Base-Base interactions energy: -820.800 where: short stacking energy: -357.884 Base-Backbone interact. energy: -0.247 local terms energy: -347.958427 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -117.037 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1023.163979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.163979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.043490 (E_RNA) where: Base-Base interactions energy: -674.122 where: short stacking energy: -308.817 Base-Backbone interact. energy: -1.615 local terms energy: -348.306604 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -99.327 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -941.141671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.141671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.193511 (E_RNA) where: Base-Base interactions energy: -652.773 where: short stacking energy: -294.189 Base-Backbone interact. energy: -0.781 local terms energy: -288.639615 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -945.038046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.038046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.126695 (E_RNA) where: Base-Base interactions energy: -618.515 where: short stacking energy: -279.558 Base-Backbone interact. energy: -0.771 local terms energy: -326.840998 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -821.775993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.775993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.155767 (E_RNA) where: Base-Base interactions energy: -553.074 where: short stacking energy: -243.629 Base-Backbone interact. energy: -0.699 local terms energy: -269.382302 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -709.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.429627 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -200.356 Base-Backbone interact. energy: -2.343 local terms energy: -250.523844 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -707.047106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.047106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.851783 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -189.736 Base-Backbone interact. energy: 0.572 local terms energy: -267.725418 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1237.435386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.435386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.738906 (E_RNA) where: Base-Base interactions energy: -860.505 where: short stacking energy: -377.424 Base-Backbone interact. energy: -0.820 local terms energy: -376.414321 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -115.718 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1208.324000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.324000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.602301 (E_RNA) where: Base-Base interactions energy: -818.749 where: short stacking energy: -352.178 Base-Backbone interact. energy: -2.135 local terms energy: -387.718571 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -73.647 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -112.557 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1191.508852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.508852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.960720 (E_RNA) where: Base-Base interactions energy: -825.956 where: short stacking energy: -350.702 Base-Backbone interact. energy: -1.566 local terms energy: -364.439011 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -112.683 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1091.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.105176 (E_RNA) where: Base-Base interactions energy: -752.887 where: short stacking energy: -307.507 Base-Backbone interact. energy: -2.422 local terms energy: -336.795990 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1046.540103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.540103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.769237 (E_RNA) where: Base-Base interactions energy: -699.035 where: short stacking energy: -307.199 Base-Backbone interact. energy: -1.519 local terms energy: -346.215028 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -988.497944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.497944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.404142 (E_RNA) where: Base-Base interactions energy: -656.096 where: short stacking energy: -290.650 Base-Backbone interact. energy: -0.406 local terms energy: -332.902467 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -965.568370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.568370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.170686 (E_RNA) where: Base-Base interactions energy: -659.409 where: short stacking energy: -260.468 Base-Backbone interact. energy: -0.162 local terms energy: -306.600194 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -837.083113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.083113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.209641 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -241.661 Base-Backbone interact. energy: 0.624 local terms energy: -286.445508 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -725.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.089007 (E_RNA) where: Base-Base interactions energy: -463.278 where: short stacking energy: -208.905 Base-Backbone interact. energy: -0.969 local terms energy: -261.841916 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -656.709041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.709041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208970 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -194.627 Base-Backbone interact. energy: 0.606 local terms energy: -235.391386 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1223.822050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.822050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.765433 (E_RNA) where: Base-Base interactions energy: -841.089 where: short stacking energy: -365.594 Base-Backbone interact. energy: -1.302 local terms energy: -382.374623 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -117.681 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1173.160048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.160048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.484945 (E_RNA) where: Base-Base interactions energy: -805.542 where: short stacking energy: -354.837 Base-Backbone interact. energy: -2.678 local terms energy: -365.264225 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -104.547 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1186.029138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.029138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.195060 (E_RNA) where: Base-Base interactions energy: -795.262 where: short stacking energy: -338.455 Base-Backbone interact. energy: -1.421 local terms energy: -389.512166 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -108.249 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1122.004143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.004143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.662277 (E_RNA) where: Base-Base interactions energy: -767.717 where: short stacking energy: -313.399 Base-Backbone interact. energy: -1.578 local terms energy: -353.366640 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -62.477 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -98.841 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1031.474677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.861392 (E_RNA) where: Base-Base interactions energy: -698.130 where: short stacking energy: -314.464 Base-Backbone interact. energy: -1.514 local terms energy: -332.217668 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -92.615 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -964.635078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.635078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.174304 (E_RNA) where: Base-Base interactions energy: -644.552 where: short stacking energy: -256.917 Base-Backbone interact. energy: 0.266 local terms energy: -320.887902 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -929.641251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.641251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.270668 (E_RNA) where: Base-Base interactions energy: -631.968 where: short stacking energy: -276.641 Base-Backbone interact. energy: -0.267 local terms energy: -298.036606 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -831.933369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.933369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.134515 (E_RNA) where: Base-Base interactions energy: -558.974 where: short stacking energy: -219.954 Base-Backbone interact. energy: -1.103 local terms energy: -273.058011 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -707.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.088134 (E_RNA) where: Base-Base interactions energy: -453.763 where: short stacking energy: -192.891 Base-Backbone interact. energy: -1.179 local terms energy: -255.146543 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -676.594067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.594067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.483282 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -160.353 Base-Backbone interact. energy: -1.077 local terms energy: -253.595917 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1239.407189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.407189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.635645 (E_RNA) where: Base-Base interactions energy: -837.926 where: short stacking energy: -356.513 Base-Backbone interact. energy: 0.230 local terms energy: -401.939539 where: bonds (distance) C4'-P energy: -81.935 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -113.699 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1202.966528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.966528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.197292 (E_RNA) where: Base-Base interactions energy: -812.821 where: short stacking energy: -358.198 Base-Backbone interact. energy: -0.086 local terms energy: -390.289639 where: bonds (distance) C4'-P energy: -70.659 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1169.615174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.615174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.327727 (E_RNA) where: Base-Base interactions energy: -807.778 where: short stacking energy: -336.707 Base-Backbone interact. energy: -0.889 local terms energy: -361.660453 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -107.526 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1102.849854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.849854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.471516 (E_RNA) where: Base-Base interactions energy: -760.505 where: short stacking energy: -313.344 Base-Backbone interact. energy: 1.732 local terms energy: -344.699004 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -975.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.876882 (E_RNA) where: Base-Base interactions energy: -665.456 where: short stacking energy: -261.845 Base-Backbone interact. energy: 0.478 local terms energy: -311.898877 where: bonds (distance) C4'-P energy: -67.459 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1031.738023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.738023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.281234 (E_RNA) where: Base-Base interactions energy: -695.326 where: short stacking energy: -302.965 Base-Backbone interact. energy: -0.254 local terms energy: -336.700528 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -914.860068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.860068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.333024 (E_RNA) where: Base-Base interactions energy: -626.374 where: short stacking energy: -260.275 Base-Backbone interact. energy: -0.787 local terms energy: -288.172332 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -888.638410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.638410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.261691 (E_RNA) where: Base-Base interactions energy: -580.697 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.446 local terms energy: -308.118284 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -705.156162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.156162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.084810 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -196.259 Base-Backbone interact. energy: -0.720 local terms energy: -259.743462 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -648.978710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.978710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.936744 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -182.683 Base-Backbone interact. energy: -0.306 local terms energy: -248.505837 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -71.109 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1235.805223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.805223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.198877 (E_RNA) where: Base-Base interactions energy: -857.052 where: short stacking energy: -368.108 Base-Backbone interact. energy: 0.043 local terms energy: -379.189453 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1207.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.977000 (E_RNA) where: Base-Base interactions energy: -816.091 where: short stacking energy: -350.414 Base-Backbone interact. energy: -0.775 local terms energy: -391.111052 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -87.820 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -116.766 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1193.957941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.957941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.414936 (E_RNA) where: Base-Base interactions energy: -820.419 where: short stacking energy: -339.417 Base-Backbone interact. energy: -0.016 local terms energy: -373.980320 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -114.625 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1118.653494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.653494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.409338 (E_RNA) where: Base-Base interactions energy: -756.004 where: short stacking energy: -338.395 Base-Backbone interact. energy: 1.472 local terms energy: -364.876675 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -102.387 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -996.766961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.766961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.069418 (E_RNA) where: Base-Base interactions energy: -664.532 where: short stacking energy: -295.511 Base-Backbone interact. energy: -1.122 local terms energy: -331.414859 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1025.206457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.206457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.417493 (E_RNA) where: Base-Base interactions energy: -683.330 where: short stacking energy: -301.835 Base-Backbone interact. energy: 0.537 local terms energy: -343.624434 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -916.330078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.330078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.028094 (E_RNA) where: Base-Base interactions energy: -629.192 where: short stacking energy: -272.906 Base-Backbone interact. energy: -2.435 local terms energy: -286.400589 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -73.665 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -780.369838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.899810 (E_RNA) where: Base-Base interactions energy: -501.717 where: short stacking energy: -214.138 Base-Backbone interact. energy: -1.819 local terms energy: -277.363414 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -672.058984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.058984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.839770 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -183.039 Base-Backbone interact. energy: -4.532 local terms energy: -254.985366 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -671.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.701506 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -201.582 Base-Backbone interact. energy: -1.379 local terms energy: -238.306970 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -65.911 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1237.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.526581 (E_RNA) where: Base-Base interactions energy: -847.962 where: short stacking energy: -373.795 Base-Backbone interact. energy: -0.490 local terms energy: -389.074106 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -112.244 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1181.239686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.239686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.642148 (E_RNA) where: Base-Base interactions energy: -801.100 where: short stacking energy: -338.099 Base-Backbone interact. energy: -0.651 local terms energy: -379.890729 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -107.274 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1178.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.160357 (E_RNA) where: Base-Base interactions energy: -818.436 where: short stacking energy: -360.738 Base-Backbone interact. energy: -0.714 local terms energy: -360.009767 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -112.408 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1124.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.970317 (E_RNA) where: Base-Base interactions energy: -782.227 where: short stacking energy: -341.828 Base-Backbone interact. energy: -0.603 local terms energy: -342.140952 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -110.225 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1033.146556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.146556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.707794 (E_RNA) where: Base-Base interactions energy: -699.253 where: short stacking energy: -322.792 Base-Backbone interact. energy: -0.034 local terms energy: -334.421070 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -80.776 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -90.006 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -957.031119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.031119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.426295 (E_RNA) where: Base-Base interactions energy: -635.539 where: short stacking energy: -276.119 Base-Backbone interact. energy: 0.831 local terms energy: -322.718317 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -77.522 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -945.723190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.723190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.866083 (E_RNA) where: Base-Base interactions energy: -619.312 where: short stacking energy: -277.820 Base-Backbone interact. energy: -0.743 local terms energy: -326.810343 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -813.287128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.287128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.321216 (E_RNA) where: Base-Base interactions energy: -544.260 where: short stacking energy: -248.253 Base-Backbone interact. energy: -0.976 local terms energy: -269.085554 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -67.145 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -700.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.265661 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.306 local terms energy: -273.531867 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -656.683778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.683778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.119881 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.641 local terms energy: -251.314621 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1232.344036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.344036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.993794 (E_RNA) where: Base-Base interactions energy: -851.080 where: short stacking energy: -361.330 Base-Backbone interact. energy: -1.503 local terms energy: -380.411698 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -113.020 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1201.920561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.920561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.445366 (E_RNA) where: Base-Base interactions energy: -834.100 where: short stacking energy: -369.871 Base-Backbone interact. energy: -0.761 local terms energy: -367.584024 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -119.532 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1185.783064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.783064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.413498 (E_RNA) where: Base-Base interactions energy: -814.761 where: short stacking energy: -335.018 Base-Backbone interact. energy: 0.108 local terms energy: -371.760636 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1060.076978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.076978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.265364 (E_RNA) where: Base-Base interactions energy: -718.306 where: short stacking energy: -316.178 Base-Backbone interact. energy: -1.905 local terms energy: -340.054108 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -97.416 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1087.232022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.232022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.737014 (E_RNA) where: Base-Base interactions energy: -744.165 where: short stacking energy: -319.430 Base-Backbone interact. energy: 3.062 local terms energy: -346.634624 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -98.143 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -950.361082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.361082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.051432 (E_RNA) where: Base-Base interactions energy: -630.368 where: short stacking energy: -267.085 Base-Backbone interact. energy: -0.819 local terms energy: -319.864664 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -927.169405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.169405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.881843 (E_RNA) where: Base-Base interactions energy: -640.957 where: short stacking energy: -285.114 Base-Backbone interact. energy: -1.271 local terms energy: -286.653415 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -799.061850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.061850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.149551 (E_RNA) where: Base-Base interactions energy: -549.292 where: short stacking energy: -227.380 Base-Backbone interact. energy: 0.878 local terms energy: -251.734926 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -689.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.716239 (E_RNA) where: Base-Base interactions energy: -450.339 where: short stacking energy: -195.919 Base-Backbone interact. energy: -1.885 local terms energy: -238.492318 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -665.235767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.235767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.857382 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -197.004 Base-Backbone interact. energy: 0.584 local terms energy: -233.827546 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1218.284795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.284795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.786979 (E_RNA) where: Base-Base interactions energy: -830.780 where: short stacking energy: -358.493 Base-Backbone interact. energy: -2.193 local terms energy: -385.814214 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -74.569 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1180.900136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.900136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.319218 (E_RNA) where: Base-Base interactions energy: -812.237 where: short stacking energy: -350.795 Base-Backbone interact. energy: -0.004 local terms energy: -369.077442 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -110.322 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1189.930751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.930751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.222349 (E_RNA) where: Base-Base interactions energy: -813.044 where: short stacking energy: -343.885 Base-Backbone interact. energy: -0.502 local terms energy: -376.676474 where: bonds (distance) C4'-P energy: -72.094 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -76.160 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -109.228 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1051.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.416982 (E_RNA) where: Base-Base interactions energy: -702.994 where: short stacking energy: -316.741 Base-Backbone interact. energy: -1.910 local terms energy: -347.513043 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -96.706 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1089.628029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.628029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.502188 (E_RNA) where: Base-Base interactions energy: -740.813 where: short stacking energy: -306.975 Base-Backbone interact. energy: -1.833 local terms energy: -347.855828 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -96.510 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -966.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.108020 (E_RNA) where: Base-Base interactions energy: -652.805 where: short stacking energy: -284.392 Base-Backbone interact. energy: 0.308 local terms energy: -314.610960 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -898.486840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.486840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.886156 (E_RNA) where: Base-Base interactions energy: -604.175 where: short stacking energy: -263.654 Base-Backbone interact. energy: -0.486 local terms energy: -295.224539 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -796.967506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.967506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.116055 (E_RNA) where: Base-Base interactions energy: -517.013 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.830 local terms energy: -281.272756 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -675.745034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.745034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.321651 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -194.404 Base-Backbone interact. energy: 1.183 local terms energy: -242.524874 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -698.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.858333 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.490 local terms energy: -254.134048 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1223.541273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.541273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.821871 (E_RNA) where: Base-Base interactions energy: -838.973 where: short stacking energy: -348.897 Base-Backbone interact. energy: -2.564 local terms energy: -382.285717 where: bonds (distance) C4'-P energy: -70.031 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -112.748 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1191.722608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.722608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.117475 (E_RNA) where: Base-Base interactions energy: -815.912 where: short stacking energy: -348.976 Base-Backbone interact. energy: -0.703 local terms energy: -375.502544 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -109.213 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1163.289291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.289291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.863756 (E_RNA) where: Base-Base interactions energy: -800.499 where: short stacking energy: -353.906 Base-Backbone interact. energy: -1.115 local terms energy: -362.249887 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1089.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.600328 (E_RNA) where: Base-Base interactions energy: -751.486 where: short stacking energy: -301.003 Base-Backbone interact. energy: -0.034 local terms energy: -339.080335 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1054.766399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.766399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.983519 (E_RNA) where: Base-Base interactions energy: -724.748 where: short stacking energy: -313.483 Base-Backbone interact. energy: -1.252 local terms energy: -328.983774 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -99.265 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1011.483798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.265681 (E_RNA) where: Base-Base interactions energy: -683.709 where: short stacking energy: -292.491 Base-Backbone interact. energy: -0.985 local terms energy: -327.571472 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -914.700071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.427186 (E_RNA) where: Base-Base interactions energy: -638.231 where: short stacking energy: -272.976 Base-Backbone interact. energy: -0.992 local terms energy: -276.204358 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -79.821 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -817.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.915925 (E_RNA) where: Base-Base interactions energy: -514.559 where: short stacking energy: -235.807 Base-Backbone interact. energy: 0.205 local terms energy: -303.561925 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -705.997762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.997762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.894836 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -200.351 Base-Backbone interact. energy: 2.404 local terms energy: -261.570311 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -675.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.085822 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -197.125 Base-Backbone interact. energy: 4.813 local terms energy: -256.422606 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1231.085548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.085548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.837032 (E_RNA) where: Base-Base interactions energy: -839.158 where: short stacking energy: -373.138 Base-Backbone interact. energy: -1.800 local terms energy: -390.879528 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -115.647 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1189.902072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.609691 (E_RNA) where: Base-Base interactions energy: -812.502 where: short stacking energy: -344.097 Base-Backbone interact. energy: -0.461 local terms energy: -377.646913 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -108.316 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1183.463095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.126470 (E_RNA) where: Base-Base interactions energy: -820.847 where: short stacking energy: -349.836 Base-Backbone interact. energy: -0.856 local terms energy: -363.423596 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -111.176 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1124.998019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.998019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.250098 (E_RNA) where: Base-Base interactions energy: -773.013 where: short stacking energy: -329.475 Base-Backbone interact. energy: -1.033 local terms energy: -351.204692 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -96.857 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1047.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.574115 (E_RNA) where: Base-Base interactions energy: -712.055 where: short stacking energy: -306.242 Base-Backbone interact. energy: -1.866 local terms energy: -334.652865 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -96.456 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1006.378182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.378182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.097899 (E_RNA) where: Base-Base interactions energy: -677.402 where: short stacking energy: -293.531 Base-Backbone interact. energy: 0.528 local terms energy: -330.223381 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -73.720 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -938.922706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.922706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.711946 (E_RNA) where: Base-Base interactions energy: -637.481 where: short stacking energy: -274.269 Base-Backbone interact. energy: -2.295 local terms energy: -300.935320 where: bonds (distance) C4'-P energy: -65.830 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -811.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.341954 (E_RNA) where: Base-Base interactions energy: -546.165 where: short stacking energy: -232.515 Base-Backbone interact. energy: 0.991 local terms energy: -268.167918 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -739.890869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.890869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.422777 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -205.210 Base-Backbone interact. energy: -1.143 local terms energy: -276.474051 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -691.327213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.327213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.456377 (E_RNA) where: Base-Base interactions energy: -463.370 where: short stacking energy: -202.029 Base-Backbone interact. energy: 0.250 local terms energy: -229.335881 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1245.794933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.794933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.018732 (E_RNA) where: Base-Base interactions energy: -856.939 where: short stacking energy: -375.683 Base-Backbone interact. energy: -0.566 local terms energy: -388.513607 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -84.267 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1193.862725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.862725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.132867 (E_RNA) where: Base-Base interactions energy: -811.029 where: short stacking energy: -352.433 Base-Backbone interact. energy: -3.268 local terms energy: -379.835343 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -113.019 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1161.708074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.708074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.602866 (E_RNA) where: Base-Base interactions energy: -794.850 where: short stacking energy: -338.520 Base-Backbone interact. energy: -1.832 local terms energy: -365.920514 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -113.083 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1123.225233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.225233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.564095 (E_RNA) where: Base-Base interactions energy: -764.736 where: short stacking energy: -333.547 Base-Backbone interact. energy: -0.200 local terms energy: -358.627687 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -106.581 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1087.053899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.053899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.882001 (E_RNA) where: Base-Base interactions energy: -750.650 where: short stacking energy: -313.404 Base-Backbone interact. energy: -0.610 local terms energy: -336.622324 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -100.435 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -984.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.913280 (E_RNA) where: Base-Base interactions energy: -657.441 where: short stacking energy: -285.823 Base-Backbone interact. energy: -0.102 local terms energy: -330.370264 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -914.510439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.901503 (E_RNA) where: Base-Base interactions energy: -618.314 where: short stacking energy: -288.075 Base-Backbone interact. energy: -1.339 local terms energy: -295.248679 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -797.765772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.765772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.341482 (E_RNA) where: Base-Base interactions energy: -534.127 where: short stacking energy: -235.560 Base-Backbone interact. energy: -0.846 local terms energy: -263.369004 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -707.518129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.080771 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -193.370 Base-Backbone interact. energy: 1.613 local terms energy: -270.348518 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -681.238951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.238951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.924704 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -184.995 Base-Backbone interact. energy: -1.123 local terms energy: -245.876308 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1239.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.978728 (E_RNA) where: Base-Base interactions energy: -845.933 where: short stacking energy: -364.546 Base-Backbone interact. energy: 0.948 local terms energy: -394.994202 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -82.710 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1196.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.495404 (E_RNA) where: Base-Base interactions energy: -838.490 where: short stacking energy: -356.693 Base-Backbone interact. energy: 0.423 local terms energy: -358.428584 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -80.635 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1181.753058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.245285 (E_RNA) where: Base-Base interactions energy: -823.282 where: short stacking energy: -359.829 Base-Backbone interact. energy: -2.634 local terms energy: -356.329236 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -108.888 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1103.974732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.468654 (E_RNA) where: Base-Base interactions energy: -771.535 where: short stacking energy: -336.449 Base-Backbone interact. energy: 3.608 local terms energy: -336.541714 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -102.936 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1056.993912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.993912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.725023 (E_RNA) where: Base-Base interactions energy: -719.705 where: short stacking energy: -310.459 Base-Backbone interact. energy: 0.234 local terms energy: -339.253943 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -99.144 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1006.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.738292 (E_RNA) where: Base-Base interactions energy: -690.279 where: short stacking energy: -294.635 Base-Backbone interact. energy: -0.882 local terms energy: -315.577500 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -960.323870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.323870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.698563 (E_RNA) where: Base-Base interactions energy: -641.256 where: short stacking energy: -295.767 Base-Backbone interact. energy: 1.476 local terms energy: -321.918334 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -68.602 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -835.398275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.398275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.418910 (E_RNA) where: Base-Base interactions energy: -558.612 where: short stacking energy: -235.234 Base-Backbone interact. energy: 0.044 local terms energy: -277.850911 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -716.379153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.629814 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.680 local terms energy: -259.572342 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -706.450538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.450538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.293032 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -196.286 Base-Backbone interact. energy: 2.624 local terms energy: -258.380468 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1232.156928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.156928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.567960 (E_RNA) where: Base-Base interactions energy: -866.935 where: short stacking energy: -365.710 Base-Backbone interact. energy: -2.260 local terms energy: -363.372950 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -86.299 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1211.485586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.485586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.891477 (E_RNA) where: Base-Base interactions energy: -829.479 where: short stacking energy: -354.508 Base-Backbone interact. energy: -0.404 local terms energy: -382.008517 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -73.930 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -112.480 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1186.710170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.710170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.028546 (E_RNA) where: Base-Base interactions energy: -812.226 where: short stacking energy: -347.576 Base-Backbone interact. energy: -1.755 local terms energy: -373.048205 where: bonds (distance) C4'-P energy: -61.675 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -107.878 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1096.855017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.855017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.238430 (E_RNA) where: Base-Base interactions energy: -769.268 where: short stacking energy: -317.765 Base-Backbone interact. energy: -1.438 local terms energy: -326.532114 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -104.795 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1019.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.764707 (E_RNA) where: Base-Base interactions energy: -701.680 where: short stacking energy: -293.021 Base-Backbone interact. energy: -0.887 local terms energy: -317.198290 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -990.432324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.432324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.748413 (E_RNA) where: Base-Base interactions energy: -677.841 where: short stacking energy: -285.866 Base-Backbone interact. energy: 0.431 local terms energy: -313.338409 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -912.652401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.652401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.705190 (E_RNA) where: Base-Base interactions energy: -607.365 where: short stacking energy: -263.632 Base-Backbone interact. energy: -0.548 local terms energy: -305.792197 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -878.652296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.652296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.121382 (E_RNA) where: Base-Base interactions energy: -584.937 where: short stacking energy: -248.452 Base-Backbone interact. energy: 0.091 local terms energy: -294.275502 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -76.318 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -710.227855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.227855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.331025 (E_RNA) where: Base-Base interactions energy: -467.265 where: short stacking energy: -206.958 Base-Backbone interact. energy: -3.296 local terms energy: -240.770574 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -673.880668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.880668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.089964 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -189.625 Base-Backbone interact. energy: -1.385 local terms energy: -249.922369 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1220.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.528793 (E_RNA) where: Base-Base interactions energy: -843.926 where: short stacking energy: -363.115 Base-Backbone interact. energy: -1.692 local terms energy: -374.911305 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -72.762 flat angles C4'-P-C4' energy: -70.224 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -111.542 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1193.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.257759 (E_RNA) where: Base-Base interactions energy: -812.882 where: short stacking energy: -338.156 Base-Backbone interact. energy: -2.527 local terms energy: -378.848232 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -107.806 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1168.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.717992 (E_RNA) where: Base-Base interactions energy: -813.089 where: short stacking energy: -367.985 Base-Backbone interact. energy: -0.424 local terms energy: -356.205417 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -114.373 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1126.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.211973 (E_RNA) where: Base-Base interactions energy: -780.756 where: short stacking energy: -335.694 Base-Backbone interact. energy: 0.539 local terms energy: -346.994787 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -102.706 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1008.636208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.636208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.306058 (E_RNA) where: Base-Base interactions energy: -680.663 where: short stacking energy: -291.762 Base-Backbone interact. energy: -1.135 local terms energy: -327.507426 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -93.573 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -971.764885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.764885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.359507 (E_RNA) where: Base-Base interactions energy: -648.199 where: short stacking energy: -291.761 Base-Backbone interact. energy: -1.184 local terms energy: -324.976704 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -902.039811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.039811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.749630 (E_RNA) where: Base-Base interactions energy: -591.447 where: short stacking energy: -269.716 Base-Backbone interact. energy: -0.427 local terms energy: -310.876520 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -822.056741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.056741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.755600 (E_RNA) where: Base-Base interactions energy: -547.014 where: short stacking energy: -223.615 Base-Backbone interact. energy: -0.781 local terms energy: -274.961302 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -685.213985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.959909 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -210.162 Base-Backbone interact. energy: 0.048 local terms energy: -252.156894 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -698.700033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.700033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.636781 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -198.387 Base-Backbone interact. energy: -0.702 local terms energy: -250.978120 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1227.531278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.531278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.775474 (E_RNA) where: Base-Base interactions energy: -846.450 where: short stacking energy: -356.836 Base-Backbone interact. energy: -1.753 local terms energy: -379.572841 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -108.464 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1198.766949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.766949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.348963 (E_RNA) where: Base-Base interactions energy: -825.245 where: short stacking energy: -348.035 Base-Backbone interact. energy: -1.134 local terms energy: -372.969829 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -110.847 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1170.899539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.899539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.438479 (E_RNA) where: Base-Base interactions energy: -809.670 where: short stacking energy: -348.667 Base-Backbone interact. energy: -0.813 local terms energy: -360.954826 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -112.475 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1121.870854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.870854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.962946 (E_RNA) where: Base-Base interactions energy: -772.998 where: short stacking energy: -330.353 Base-Backbone interact. energy: -1.559 local terms energy: -348.405731 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -101.655 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1020.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.641950 (E_RNA) where: Base-Base interactions energy: -687.158 where: short stacking energy: -297.047 Base-Backbone interact. energy: -0.418 local terms energy: -333.065938 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -955.284636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.284636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.685319 (E_RNA) where: Base-Base interactions energy: -634.878 where: short stacking energy: -283.745 Base-Backbone interact. energy: -0.142 local terms energy: -322.664940 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -935.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.627184 (E_RNA) where: Base-Base interactions energy: -635.398 where: short stacking energy: -269.498 Base-Backbone interact. energy: -0.119 local terms energy: -301.111034 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -812.781452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.781452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.142733 (E_RNA) where: Base-Base interactions energy: -528.704 where: short stacking energy: -233.627 Base-Backbone interact. energy: 1.636 local terms energy: -289.075201 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -688.985269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.985269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.997538 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -188.549 Base-Backbone interact. energy: -0.803 local terms energy: -252.892666 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -672.725949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.118568 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -194.388 Base-Backbone interact. energy: -1.281 local terms energy: -232.280576 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1238.968451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.968451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.489417 (E_RNA) where: Base-Base interactions energy: -848.373 where: short stacking energy: -363.083 Base-Backbone interact. energy: -0.670 local terms energy: -390.446141 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -114.331 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1192.680638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.680638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.284534 (E_RNA) where: Base-Base interactions energy: -813.302 where: short stacking energy: -356.330 Base-Backbone interact. energy: 0.570 local terms energy: -380.551923 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -113.056 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1171.320494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.320494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.574066 (E_RNA) where: Base-Base interactions energy: -796.737 where: short stacking energy: -342.806 Base-Backbone interact. energy: -0.077 local terms energy: -374.759985 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -71.403 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -113.379 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1116.740237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.740237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.344681 (E_RNA) where: Base-Base interactions energy: -751.409 where: short stacking energy: -335.091 Base-Backbone interact. energy: -0.982 local terms energy: -364.953650 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1009.699906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.699906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.445373 (E_RNA) where: Base-Base interactions energy: -660.823 where: short stacking energy: -307.314 Base-Backbone interact. energy: -1.069 local terms energy: -348.553155 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -990.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.849039 (E_RNA) where: Base-Base interactions energy: -678.381 where: short stacking energy: -281.592 Base-Backbone interact. energy: 0.237 local terms energy: -312.705172 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -86.073 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -943.932177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.932177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.756634 (E_RNA) where: Base-Base interactions energy: -623.965 where: short stacking energy: -295.916 Base-Backbone interact. energy: 0.244 local terms energy: -321.035215 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -90.195 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -796.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.443037 (E_RNA) where: Base-Base interactions energy: -512.082 where: short stacking energy: -216.159 Base-Backbone interact. energy: -0.909 local terms energy: -286.452606 where: bonds (distance) C4'-P energy: -67.962 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -702.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849669 (E_RNA) where: Base-Base interactions energy: -453.597 where: short stacking energy: -208.491 Base-Backbone interact. energy: 0.131 local terms energy: -249.383904 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -666.363280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.363280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.576026 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -188.973 Base-Backbone interact. energy: 2.114 local terms energy: -249.539059 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1237.317408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.317408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.694875 (E_RNA) where: Base-Base interactions energy: -840.953 where: short stacking energy: -346.955 Base-Backbone interact. energy: -0.989 local terms energy: -395.752944 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -117.205 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1186.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.955764 (E_RNA) where: Base-Base interactions energy: -818.803 where: short stacking energy: -359.472 Base-Backbone interact. energy: -0.633 local terms energy: -367.519957 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -111.413 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1165.855107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.855107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.349776 (E_RNA) where: Base-Base interactions energy: -796.496 where: short stacking energy: -337.221 Base-Backbone interact. energy: -1.428 local terms energy: -368.424817 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1106.499242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.449858 (E_RNA) where: Base-Base interactions energy: -767.586 where: short stacking energy: -314.142 Base-Backbone interact. energy: -0.213 local terms energy: -339.650905 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -91.573 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1002.546055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.546055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.403072 (E_RNA) where: Base-Base interactions energy: -687.622 where: short stacking energy: -300.281 Base-Backbone interact. energy: 2.590 local terms energy: -318.371071 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -988.377521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.377521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.074901 (E_RNA) where: Base-Base interactions energy: -664.238 where: short stacking energy: -281.246 Base-Backbone interact. energy: -1.471 local terms energy: -324.366291 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -940.751422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.751422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.818009 (E_RNA) where: Base-Base interactions energy: -636.749 where: short stacking energy: -289.383 Base-Backbone interact. energy: -0.189 local terms energy: -306.880082 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -87.144 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -802.110475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.110475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.912751 (E_RNA) where: Base-Base interactions energy: -519.632 where: short stacking energy: -226.730 Base-Backbone interact. energy: -0.446 local terms energy: -282.835233 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -68.414 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -691.604328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.604328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.730266 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -185.673 Base-Backbone interact. energy: -1.789 local terms energy: -265.605841 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -678.321491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.321491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.842214 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.162 local terms energy: -211.786085 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1207.222538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.222538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.737170 (E_RNA) where: Base-Base interactions energy: -808.886 where: short stacking energy: -353.417 Base-Backbone interact. energy: 0.838 local terms energy: -399.688987 where: bonds (distance) C4'-P energy: -71.751 bonds (distance) P-C4' energy: -75.059 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -116.480 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1217.058475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.058475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.952578 (E_RNA) where: Base-Base interactions energy: -836.223 where: short stacking energy: -359.871 Base-Backbone interact. energy: -0.729 local terms energy: -381.000670 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -114.279 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1184.001718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.001718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.930095 (E_RNA) where: Base-Base interactions energy: -809.367 where: short stacking energy: -353.417 Base-Backbone interact. energy: -0.707 local terms energy: -374.855944 where: bonds (distance) C4'-P energy: -69.897 bonds (distance) P-C4' energy: -72.373 flat angles C4'-P-C4' energy: -76.243 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -107.515 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1110.232459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.232459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.550422 (E_RNA) where: Base-Base interactions energy: -765.266 where: short stacking energy: -327.953 Base-Backbone interact. energy: -0.539 local terms energy: -344.744720 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -96.787 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1052.193370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.193370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.908722 (E_RNA) where: Base-Base interactions energy: -716.734 where: short stacking energy: -305.255 Base-Backbone interact. energy: 4.915 local terms energy: -342.090173 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -84.255 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -934.444606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.444606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.953501 (E_RNA) where: Base-Base interactions energy: -641.824 where: short stacking energy: -264.525 Base-Backbone interact. energy: 5.531 local terms energy: -298.660745 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -855.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.591033 (E_RNA) where: Base-Base interactions energy: -564.306 where: short stacking energy: -247.454 Base-Backbone interact. energy: -2.046 local terms energy: -290.239369 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -877.588866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.588866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.517129 (E_RNA) where: Base-Base interactions energy: -584.652 where: short stacking energy: -233.982 Base-Backbone interact. energy: 0.247 local terms energy: -295.111856 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -727.386456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.386456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.094110 (E_RNA) where: Base-Base interactions energy: -469.150 where: short stacking energy: -192.238 Base-Backbone interact. energy: -1.237 local terms energy: -257.707269 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -675.013703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.013703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609487 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -202.636 Base-Backbone interact. energy: -0.295 local terms energy: -236.897538 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1218.188247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.188247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.906379 (E_RNA) where: Base-Base interactions energy: -835.209 where: short stacking energy: -332.342 Base-Backbone interact. energy: -0.762 local terms energy: -382.935253 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -71.123 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -109.146 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1217.716966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.716966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.915950 (E_RNA) where: Base-Base interactions energy: -831.862 where: short stacking energy: -361.992 Base-Backbone interact. energy: -0.288 local terms energy: -385.766372 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -115.429 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1188.002470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.576646 (E_RNA) where: Base-Base interactions energy: -817.647 where: short stacking energy: -348.845 Base-Backbone interact. energy: -2.907 local terms energy: -368.022917 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1130.996265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.996265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.461323 (E_RNA) where: Base-Base interactions energy: -777.806 where: short stacking energy: -342.564 Base-Backbone interact. energy: -1.054 local terms energy: -352.601559 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -76.171 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -104.361 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1031.791304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.584685 (E_RNA) where: Base-Base interactions energy: -708.322 where: short stacking energy: -274.876 Base-Backbone interact. energy: -1.900 local terms energy: -323.362468 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -72.226 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -80.504 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -941.498536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.498536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.737433 (E_RNA) where: Base-Base interactions energy: -636.129 where: short stacking energy: -257.120 Base-Backbone interact. energy: -1.059 local terms energy: -305.549048 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -948.470112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.470112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.026747 (E_RNA) where: Base-Base interactions energy: -651.845 where: short stacking energy: -270.847 Base-Backbone interact. energy: -0.430 local terms energy: -296.751137 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -861.946351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.946351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.879818 (E_RNA) where: Base-Base interactions energy: -587.801 where: short stacking energy: -234.978 Base-Backbone interact. energy: 0.420 local terms energy: -275.498300 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -738.608377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.808670 (E_RNA) where: Base-Base interactions energy: -474.007 where: short stacking energy: -214.290 Base-Backbone interact. energy: 1.605 local terms energy: -267.406082 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -654.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.638927 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -190.813 Base-Backbone interact. energy: -0.846 local terms energy: -239.160495 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1207.454681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.454681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.790731 (E_RNA) where: Base-Base interactions energy: -832.543 where: short stacking energy: -353.164 Base-Backbone interact. energy: -2.309 local terms energy: -372.939511 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1207.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.558295 (E_RNA) where: Base-Base interactions energy: -822.488 where: short stacking energy: -354.146 Base-Backbone interact. energy: -0.279 local terms energy: -385.791650 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -111.904 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1176.005783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.005783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.624914 (E_RNA) where: Base-Base interactions energy: -813.999 where: short stacking energy: -357.065 Base-Backbone interact. energy: -1.298 local terms energy: -361.327934 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -107.939 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1133.124186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.124186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.696339 (E_RNA) where: Base-Base interactions energy: -789.087 where: short stacking energy: -330.442 Base-Backbone interact. energy: 0.258 local terms energy: -344.867893 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1021.617218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.617218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.493662 (E_RNA) where: Base-Base interactions energy: -693.601 where: short stacking energy: -305.765 Base-Backbone interact. energy: -2.040 local terms energy: -326.853099 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -962.434539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.434539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.950631 (E_RNA) where: Base-Base interactions energy: -651.539 where: short stacking energy: -279.539 Base-Backbone interact. energy: 0.563 local terms energy: -311.974904 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -910.570785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.570785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.744740 (E_RNA) where: Base-Base interactions energy: -614.850 where: short stacking energy: -265.165 Base-Backbone interact. energy: -0.234 local terms energy: -295.660423 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -889.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.401580 (E_RNA) where: Base-Base interactions energy: -595.623 where: short stacking energy: -250.772 Base-Backbone interact. energy: -1.973 local terms energy: -293.805300 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -679.362444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.362444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.923706 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -198.438 Base-Backbone interact. energy: 0.544 local terms energy: -227.020009 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -707.544544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.544544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.557596 (E_RNA) where: Base-Base interactions energy: -463.993 where: short stacking energy: -217.868 Base-Backbone interact. energy: 2.505 local terms energy: -248.069128 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1216.961540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.961540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.310986 (E_RNA) where: Base-Base interactions energy: -828.145 where: short stacking energy: -347.934 Base-Backbone interact. energy: -1.407 local terms energy: -387.758419 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -80.186 flat angles C4'-P-C4' energy: -77.600 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -107.563 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1196.885899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.885899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.314884 (E_RNA) where: Base-Base interactions energy: -815.621 where: short stacking energy: -360.411 Base-Backbone interact. energy: 1.761 local terms energy: -383.455064 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -62.404 tors. eta vs tors. theta energy: -113.174 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1158.385211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.385211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.980771 (E_RNA) where: Base-Base interactions energy: -789.940 where: short stacking energy: -334.764 Base-Backbone interact. energy: -0.839 local terms energy: -368.201400 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -82.554 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -109.485 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1138.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.083689 (E_RNA) where: Base-Base interactions energy: -780.523 where: short stacking energy: -321.842 Base-Backbone interact. energy: -1.038 local terms energy: -359.522212 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -106.048 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1017.041303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.041303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.843128 (E_RNA) where: Base-Base interactions energy: -694.119 where: short stacking energy: -292.146 Base-Backbone interact. energy: -0.762 local terms energy: -322.962013 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -952.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.054907 (E_RNA) where: Base-Base interactions energy: -629.038 where: short stacking energy: -263.932 Base-Backbone interact. energy: 0.923 local terms energy: -324.939311 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -924.027520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.027520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.614090 (E_RNA) where: Base-Base interactions energy: -630.009 where: short stacking energy: -251.586 Base-Backbone interact. energy: 4.405 local terms energy: -300.009803 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -852.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.232808 (E_RNA) where: Base-Base interactions energy: -561.897 where: short stacking energy: -225.736 Base-Backbone interact. energy: -0.454 local terms energy: -290.882326 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -687.659617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.659617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.338380 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -187.070 Base-Backbone interact. energy: -1.511 local terms energy: -243.878151 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -672.488983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.488983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.586403 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -178.271 Base-Backbone interact. energy: 1.739 local terms energy: -260.515323 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -77.522 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1228.415716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.415716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.732585 (E_RNA) where: Base-Base interactions energy: -846.957 where: short stacking energy: -364.963 Base-Backbone interact. energy: -1.298 local terms energy: -380.477787 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -116.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1227.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.768120 (E_RNA) where: Base-Base interactions energy: -837.432 where: short stacking energy: -369.464 Base-Backbone interact. energy: 0.501 local terms energy: -390.837825 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -55.636 tors. eta vs tors. theta energy: -120.321 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1165.862271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.862271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.267344 (E_RNA) where: Base-Base interactions energy: -793.895 where: short stacking energy: -339.335 Base-Backbone interact. energy: -1.349 local terms energy: -371.023563 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -106.606 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1100.345829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.345829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.747757 (E_RNA) where: Base-Base interactions energy: -742.139 where: short stacking energy: -311.313 Base-Backbone interact. energy: -2.086 local terms energy: -356.522788 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1019.352586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.352586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.457259 (E_RNA) where: Base-Base interactions energy: -690.067 where: short stacking energy: -300.595 Base-Backbone interact. energy: -1.312 local terms energy: -329.078590 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -951.075232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.075232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.507617 (E_RNA) where: Base-Base interactions energy: -626.611 where: short stacking energy: -284.043 Base-Backbone interact. energy: 0.607 local terms energy: -326.503689 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -848.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.401426 (E_RNA) where: Base-Base interactions energy: -550.243 where: short stacking energy: -230.791 Base-Backbone interact. energy: -0.364 local terms energy: -298.794608 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -858.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.743249 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -245.042 Base-Backbone interact. energy: 3.089 local terms energy: -275.056040 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -703.643959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.643959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.430710 (E_RNA) where: Base-Base interactions energy: -452.294 where: short stacking energy: -195.549 Base-Backbone interact. energy: 0.317 local terms energy: -252.453261 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -700.732515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.732515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.856528 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -192.686 Base-Backbone interact. energy: -0.263 local terms energy: -256.356850 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1217.985955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.985955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.508541 (E_RNA) where: Base-Base interactions energy: -828.449 where: short stacking energy: -339.174 Base-Backbone interact. energy: -2.350 local terms energy: -387.709715 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -54.969 tors. eta vs tors. theta energy: -111.840 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1192.619210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.619210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.047692 (E_RNA) where: Base-Base interactions energy: -815.443 where: short stacking energy: -360.545 Base-Backbone interact. energy: -1.511 local terms energy: -376.093769 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -54.513 tors. eta vs tors. theta energy: -109.978 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1187.209022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.209022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.029089 (E_RNA) where: Base-Base interactions energy: -805.156 where: short stacking energy: -337.696 Base-Backbone interact. energy: -1.080 local terms energy: -381.793202 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -81.600 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -111.117 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1073.785984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.785984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.370886 (E_RNA) where: Base-Base interactions energy: -732.325 where: short stacking energy: -314.393 Base-Backbone interact. energy: -2.055 local terms energy: -339.991062 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -97.897 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1082.729161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.729161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.892214 (E_RNA) where: Base-Base interactions energy: -739.978 where: short stacking energy: -312.937 Base-Backbone interact. energy: -2.368 local terms energy: -340.545982 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -93.681 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -971.430101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.430101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.792913 (E_RNA) where: Base-Base interactions energy: -645.208 where: short stacking energy: -280.549 Base-Backbone interact. energy: -0.606 local terms energy: -325.979089 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -867.293572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.293572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.373243 (E_RNA) where: Base-Base interactions energy: -574.570 where: short stacking energy: -250.811 Base-Backbone interact. energy: -0.472 local terms energy: -293.330779 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -861.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.852940 (E_RNA) where: Base-Base interactions energy: -585.659 where: short stacking energy: -240.314 Base-Backbone interact. energy: 0.374 local terms energy: -276.568276 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -694.406561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.406561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.224798 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -195.144 Base-Backbone interact. energy: -1.391 local terms energy: -262.164697 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -691.365651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.365651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.882556 (E_RNA) where: Base-Base interactions energy: -459.809 where: short stacking energy: -202.013 Base-Backbone interact. energy: -2.064 local terms energy: -234.009422 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1233.321919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.321919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.857148 (E_RNA) where: Base-Base interactions energy: -841.839 where: short stacking energy: -338.767 Base-Backbone interact. energy: -1.924 local terms energy: -390.094670 where: bonds (distance) C4'-P energy: -75.297 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -112.306 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1209.669745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.669745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.942645 (E_RNA) where: Base-Base interactions energy: -832.865 where: short stacking energy: -348.145 Base-Backbone interact. energy: -0.800 local terms energy: -376.277694 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1186.500058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.500058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.781997 (E_RNA) where: Base-Base interactions energy: -811.787 where: short stacking energy: -350.299 Base-Backbone interact. energy: -1.478 local terms energy: -373.517260 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -77.247 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -112.876 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1104.022865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.022865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.923348 (E_RNA) where: Base-Base interactions energy: -725.932 where: short stacking energy: -325.392 Base-Backbone interact. energy: -1.258 local terms energy: -377.733023 where: bonds (distance) C4'-P energy: -71.678 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -82.120 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -102.388 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1053.870076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.870076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.215280 (E_RNA) where: Base-Base interactions energy: -729.091 where: short stacking energy: -302.519 Base-Backbone interact. energy: -0.303 local terms energy: -324.821559 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -947.042035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.042035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.764932 (E_RNA) where: Base-Base interactions energy: -622.923 where: short stacking energy: -282.051 Base-Backbone interact. energy: 0.809 local terms energy: -327.651537 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -845.020981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.020981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.645251 (E_RNA) where: Base-Base interactions energy: -574.590 where: short stacking energy: -245.836 Base-Backbone interact. energy: -2.161 local terms energy: -268.894741 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -864.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.041384 (E_RNA) where: Base-Base interactions energy: -559.850 where: short stacking energy: -252.811 Base-Backbone interact. energy: 1.855 local terms energy: -308.045528 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -73.425 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -78.458 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -766.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.979941 (E_RNA) where: Base-Base interactions energy: -494.108 where: short stacking energy: -218.656 Base-Backbone interact. energy: -1.648 local terms energy: -274.224325 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -696.237035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.237035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.045118 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -169.294 Base-Backbone interact. energy: -2.699 local terms energy: -259.742224 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1231.219569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.219569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.384220 (E_RNA) where: Base-Base interactions energy: -847.523 where: short stacking energy: -367.403 Base-Backbone interact. energy: 1.425 local terms energy: -385.285625 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -82.206 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -116.282 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1208.552226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.552226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.281061 (E_RNA) where: Base-Base interactions energy: -820.486 where: short stacking energy: -355.121 Base-Backbone interact. energy: 2.429 local terms energy: -391.224468 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -85.241 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1193.364107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.364107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.475194 (E_RNA) where: Base-Base interactions energy: -828.220 where: short stacking energy: -354.307 Base-Backbone interact. energy: -0.924 local terms energy: -365.331389 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -69.984 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -115.881 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1089.005019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.005019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.067256 (E_RNA) where: Base-Base interactions energy: -723.951 where: short stacking energy: -317.948 Base-Backbone interact. energy: 0.035 local terms energy: -366.151249 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1079.407243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.407243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.943767 (E_RNA) where: Base-Base interactions energy: -734.072 where: short stacking energy: -303.612 Base-Backbone interact. energy: -0.171 local terms energy: -345.700256 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -98.588 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -933.166137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.166137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.849713 (E_RNA) where: Base-Base interactions energy: -623.136 where: short stacking energy: -275.686 Base-Backbone interact. energy: -0.583 local terms energy: -310.130726 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -886.571041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.571041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.790918 (E_RNA) where: Base-Base interactions energy: -593.050 where: short stacking energy: -269.310 Base-Backbone interact. energy: 2.186 local terms energy: -296.926619 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -869.427260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.192656 (E_RNA) where: Base-Base interactions energy: -575.559 where: short stacking energy: -240.737 Base-Backbone interact. energy: -2.144 local terms energy: -292.489585 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -774.487344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.487344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.177966 (E_RNA) where: Base-Base interactions energy: -506.894 where: short stacking energy: -226.218 Base-Backbone interact. energy: 0.015 local terms energy: -268.298687 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -741.524219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.524219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.914262 (E_RNA) where: Base-Base interactions energy: -495.501 where: short stacking energy: -215.828 Base-Backbone interact. energy: 0.783 local terms energy: -251.196448 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1228.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.910708 (E_RNA) where: Base-Base interactions energy: -829.402 where: short stacking energy: -368.351 Base-Backbone interact. energy: -0.660 local terms energy: -398.848878 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -84.070 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -122.761 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1213.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.986647 (E_RNA) where: Base-Base interactions energy: -826.456 where: short stacking energy: -360.229 Base-Backbone interact. energy: -1.587 local terms energy: -385.943624 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -83.764 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1195.447389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.447389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.772525 (E_RNA) where: Base-Base interactions energy: -806.016 where: short stacking energy: -351.877 Base-Backbone interact. energy: 1.293 local terms energy: -391.048853 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -71.946 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1091.559578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.559578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.903401 (E_RNA) where: Base-Base interactions energy: -737.584 where: short stacking energy: -316.574 Base-Backbone interact. energy: -1.296 local terms energy: -353.023460 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -99.986 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1044.792234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.792234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.343315 (E_RNA) where: Base-Base interactions energy: -712.675 where: short stacking energy: -297.112 Base-Backbone interact. energy: 0.587 local terms energy: -333.255563 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -89.449 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -944.930710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.930710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.397096 (E_RNA) where: Base-Base interactions energy: -629.709 where: short stacking energy: -287.611 Base-Backbone interact. energy: 0.471 local terms energy: -316.159910 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -77.679 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -912.488709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.488709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.434584 (E_RNA) where: Base-Base interactions energy: -601.681 where: short stacking energy: -249.501 Base-Backbone interact. energy: -0.523 local terms energy: -311.229962 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -73.748 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -807.809487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.809487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.691765 (E_RNA) where: Base-Base interactions energy: -524.514 where: short stacking energy: -236.336 Base-Backbone interact. energy: -0.285 local terms energy: -283.892799 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -748.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.813746 (E_RNA) where: Base-Base interactions energy: -456.881 where: short stacking energy: -205.122 Base-Backbone interact. energy: -1.992 local terms energy: -292.940493 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -715.094701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.094701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.956159 (E_RNA) where: Base-Base interactions energy: -468.073 where: short stacking energy: -215.536 Base-Backbone interact. energy: -2.396 local terms energy: -245.487057 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1235.156153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.156153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.490669 (E_RNA) where: Base-Base interactions energy: -844.328 where: short stacking energy: -366.915 Base-Backbone interact. energy: -1.937 local terms energy: -389.225710 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -84.828 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1206.028858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.028858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.722455 (E_RNA) where: Base-Base interactions energy: -825.159 where: short stacking energy: -358.332 Base-Backbone interact. energy: -0.156 local terms energy: -381.408207 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -81.194 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -118.837 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1192.450405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.450405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.791068 (E_RNA) where: Base-Base interactions energy: -830.787 where: short stacking energy: -356.289 Base-Backbone interact. energy: -1.494 local terms energy: -360.510645 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -108.537 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1106.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.932213 (E_RNA) where: Base-Base interactions energy: -759.215 where: short stacking energy: -302.536 Base-Backbone interact. energy: -2.808 local terms energy: -344.909221 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1063.767469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.767469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.153077 (E_RNA) where: Base-Base interactions energy: -735.750 where: short stacking energy: -321.812 Base-Backbone interact. energy: -0.607 local terms energy: -327.795789 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -95.518 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -972.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.825596 (E_RNA) where: Base-Base interactions energy: -649.045 where: short stacking energy: -276.564 Base-Backbone interact. energy: -0.005 local terms energy: -323.776344 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -918.860767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.860767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.717109 (E_RNA) where: Base-Base interactions energy: -632.858 where: short stacking energy: -279.975 Base-Backbone interact. energy: 0.754 local terms energy: -287.613010 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -784.338054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.338054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.504342 (E_RNA) where: Base-Base interactions energy: -491.477 where: short stacking energy: -224.088 Base-Backbone interact. energy: -1.733 local terms energy: -292.294356 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -835.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.718201 (E_RNA) where: Base-Base interactions energy: -568.619 where: short stacking energy: -227.785 Base-Backbone interact. energy: -0.236 local terms energy: -268.863649 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -681.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.418370 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.326 local terms energy: -255.163181 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1232.652953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.652953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.593681 (E_RNA) where: Base-Base interactions energy: -848.273 where: short stacking energy: -362.961 Base-Backbone interact. energy: -0.605 local terms energy: -385.716094 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -82.542 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -116.821 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1205.704614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.704614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.893784 (E_RNA) where: Base-Base interactions energy: -821.695 where: short stacking energy: -352.143 Base-Backbone interact. energy: -1.211 local terms energy: -382.987735 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -113.441 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1200.739589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.739589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.291331 (E_RNA) where: Base-Base interactions energy: -831.486 where: short stacking energy: -351.602 Base-Backbone interact. energy: 0.407 local terms energy: -370.212069 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -107.513 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1087.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.054474 (E_RNA) where: Base-Base interactions energy: -743.592 where: short stacking energy: -327.786 Base-Backbone interact. energy: 0.381 local terms energy: -344.843454 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -94.858 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1036.848530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.848530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.410770 (E_RNA) where: Base-Base interactions energy: -714.850 where: short stacking energy: -293.616 Base-Backbone interact. energy: -0.733 local terms energy: -321.828258 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -957.147378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.147378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.495928 (E_RNA) where: Base-Base interactions energy: -657.964 where: short stacking energy: -281.924 Base-Backbone interact. energy: 0.906 local terms energy: -300.437605 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -910.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.869420 (E_RNA) where: Base-Base interactions energy: -608.012 where: short stacking energy: -261.347 Base-Backbone interact. energy: -0.331 local terms energy: -303.526416 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -798.743963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.743963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.568257 (E_RNA) where: Base-Base interactions energy: -531.379 where: short stacking energy: -239.042 Base-Backbone interact. energy: -0.076 local terms energy: -268.112419 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -824.919704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.919704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.036743 (E_RNA) where: Base-Base interactions energy: -549.044 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.432 local terms energy: -276.560840 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -680.660334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.660334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.502290 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -188.539 Base-Backbone interact. energy: -1.154 local terms energy: -239.050647 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1258.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.692426 (E_RNA) where: Base-Base interactions energy: -863.440 where: short stacking energy: -388.363 Base-Backbone interact. energy: -1.241 local terms energy: -397.011114 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -84.727 flat angles P-C4'-P energy: -55.975 tors. eta vs tors. theta energy: -120.405 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1176.716040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.716040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.559057 (E_RNA) where: Base-Base interactions energy: -808.169 where: short stacking energy: -357.998 Base-Backbone interact. energy: -2.196 local terms energy: -367.193906 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -112.541 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1158.306841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.306841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.964183 (E_RNA) where: Base-Base interactions energy: -785.282 where: short stacking energy: -344.953 Base-Backbone interact. energy: -1.021 local terms energy: -372.661376 where: bonds (distance) C4'-P energy: -69.207 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -107.678 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1088.614343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.614343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.210375 (E_RNA) where: Base-Base interactions energy: -745.363 where: short stacking energy: -306.176 Base-Backbone interact. energy: -2.785 local terms energy: -341.062027 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1006.220321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.220321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.516146 (E_RNA) where: Base-Base interactions energy: -688.304 where: short stacking energy: -289.369 Base-Backbone interact. energy: -1.712 local terms energy: -316.500063 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -81.062 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -964.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.790169 (E_RNA) where: Base-Base interactions energy: -645.616 where: short stacking energy: -284.549 Base-Backbone interact. energy: 1.200 local terms energy: -321.374510 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -77.209 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -883.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.291172 (E_RNA) where: Base-Base interactions energy: -593.284 where: short stacking energy: -242.011 Base-Backbone interact. energy: -4.600 local terms energy: -288.407122 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -797.361904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.361904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.721595 (E_RNA) where: Base-Base interactions energy: -512.854 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.367 local terms energy: -284.500031 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -808.900653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.900653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.328034 (E_RNA) where: Base-Base interactions energy: -548.978 where: short stacking energy: -239.830 Base-Backbone interact. energy: 3.488 local terms energy: -264.838544 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -687.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.001879 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -195.443 Base-Backbone interact. energy: -0.180 local terms energy: -230.864817 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1240.776005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.776005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.360692 (E_RNA) where: Base-Base interactions energy: -856.397 where: short stacking energy: -378.012 Base-Backbone interact. energy: -0.876 local terms energy: -385.087618 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -83.019 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -121.214 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1190.325936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.325936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.011033 (E_RNA) where: Base-Base interactions energy: -812.504 where: short stacking energy: -366.143 Base-Backbone interact. energy: -0.497 local terms energy: -378.010031 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1152.140684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.140684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.378516 (E_RNA) where: Base-Base interactions energy: -776.809 where: short stacking energy: -339.428 Base-Backbone interact. energy: -1.108 local terms energy: -374.461305 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -113.563 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1079.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.930273 (E_RNA) where: Base-Base interactions energy: -747.855 where: short stacking energy: -319.716 Base-Backbone interact. energy: 3.112 local terms energy: -335.187689 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1070.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.376224 (E_RNA) where: Base-Base interactions energy: -726.541 where: short stacking energy: -304.178 Base-Backbone interact. energy: -1.505 local terms energy: -342.330302 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -949.279366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.279366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.470047 (E_RNA) where: Base-Base interactions energy: -645.410 where: short stacking energy: -280.249 Base-Backbone interact. energy: -1.884 local terms energy: -302.175732 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -899.727238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.727238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.137313 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -256.819 Base-Backbone interact. energy: -3.645 local terms energy: -306.542321 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -815.560187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.560187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.808446 (E_RNA) where: Base-Base interactions energy: -527.827 where: short stacking energy: -256.896 Base-Backbone interact. energy: 0.957 local terms energy: -289.938757 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -67.323 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -807.887924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.887924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.878259 (E_RNA) where: Base-Base interactions energy: -538.038 where: short stacking energy: -242.566 Base-Backbone interact. energy: -1.631 local terms energy: -273.209428 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -651.348173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.348173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.939526 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -205.065 Base-Backbone interact. energy: 0.260 local terms energy: -230.238192 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1261.142754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.142754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.195586 (E_RNA) where: Base-Base interactions energy: -878.741 where: short stacking energy: -385.750 Base-Backbone interact. energy: -1.081 local terms energy: -383.373734 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -87.642 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -116.370 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1188.974331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.974331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.605982 (E_RNA) where: Base-Base interactions energy: -801.788 where: short stacking energy: -351.468 Base-Backbone interact. energy: -0.858 local terms energy: -386.959706 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -108.089 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1135.769900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.769900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.983261 (E_RNA) where: Base-Base interactions energy: -788.935 where: short stacking energy: -347.861 Base-Backbone interact. energy: 0.319 local terms energy: -347.368152 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -49.427 tors. eta vs tors. theta energy: -106.532 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1066.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.886209 (E_RNA) where: Base-Base interactions energy: -725.652 where: short stacking energy: -309.815 Base-Backbone interact. energy: 0.777 local terms energy: -342.010786 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1058.703971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.703971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.198511 (E_RNA) where: Base-Base interactions energy: -723.846 where: short stacking energy: -302.189 Base-Backbone interact. energy: -2.568 local terms energy: -332.784154 where: bonds (distance) C4'-P energy: -64.727 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -920.014317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.014317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.100340 (E_RNA) where: Base-Base interactions energy: -612.687 where: short stacking energy: -262.042 Base-Backbone interact. energy: -0.834 local terms energy: -307.579428 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -914.103950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.103950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.268289 (E_RNA) where: Base-Base interactions energy: -615.574 where: short stacking energy: -262.515 Base-Backbone interact. energy: -1.529 local terms energy: -298.165157 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -793.132512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.132512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.983138 (E_RNA) where: Base-Base interactions energy: -515.035 where: short stacking energy: -235.713 Base-Backbone interact. energy: 2.279 local terms energy: -285.227091 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -793.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.945255 (E_RNA) where: Base-Base interactions energy: -539.046 where: short stacking energy: -227.895 Base-Backbone interact. energy: 2.468 local terms energy: -257.366867 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -687.325959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.369543 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.101 local terms energy: -262.878907 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1226.742910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.742910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.761709 (E_RNA) where: Base-Base interactions energy: -826.717 where: short stacking energy: -368.636 Base-Backbone interact. energy: -0.729 local terms energy: -400.316380 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -115.767 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1213.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.084386 (E_RNA) where: Base-Base interactions energy: -817.197 where: short stacking energy: -365.372 Base-Backbone interact. energy: 1.420 local terms energy: -398.307560 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -85.291 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -119.067 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1132.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.456979 (E_RNA) where: Base-Base interactions energy: -769.723 where: short stacking energy: -327.970 Base-Backbone interact. energy: -2.399 local terms energy: -360.335099 where: bonds (distance) C4'-P energy: -68.993 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -98.741 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1086.153920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.153920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.452848 (E_RNA) where: Base-Base interactions energy: -726.306 where: short stacking energy: -329.693 Base-Backbone interact. energy: -0.960 local terms energy: -360.186806 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -102.607 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1047.831241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.831241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.529486 (E_RNA) where: Base-Base interactions energy: -702.082 where: short stacking energy: -296.290 Base-Backbone interact. energy: 4.615 local terms energy: -351.062802 where: bonds (distance) C4'-P energy: -68.733 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -53.442 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -954.118441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.118441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.330380 (E_RNA) where: Base-Base interactions energy: -632.676 where: short stacking energy: -284.416 Base-Backbone interact. energy: -0.870 local terms energy: -322.784852 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -895.163673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.163673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.667541 (E_RNA) where: Base-Base interactions energy: -586.467 where: short stacking energy: -244.874 Base-Backbone interact. energy: 0.116 local terms energy: -310.316882 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -839.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.823249 (E_RNA) where: Base-Base interactions energy: -536.295 where: short stacking energy: -237.297 Base-Backbone interact. energy: -1.299 local terms energy: -302.229671 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -794.116241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.116241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.028146 (E_RNA) where: Base-Base interactions energy: -532.245 where: short stacking energy: -228.506 Base-Backbone interact. energy: -1.085 local terms energy: -263.698067 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -665.364914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.364914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.001884 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -182.243 Base-Backbone interact. energy: 0.695 local terms energy: -233.076120 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1242.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.201438 (E_RNA) where: Base-Base interactions energy: -849.416 where: short stacking energy: -364.730 Base-Backbone interact. energy: -2.088 local terms energy: -391.697524 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -59.495 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1193.109885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.109885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.904750 (E_RNA) where: Base-Base interactions energy: -819.041 where: short stacking energy: -347.519 Base-Backbone interact. energy: -1.498 local terms energy: -373.365622 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -51.839 tors. eta vs tors. theta energy: -113.542 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1154.020521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.770475 (E_RNA) where: Base-Base interactions energy: -778.600 where: short stacking energy: -326.604 Base-Backbone interact. energy: -1.435 local terms energy: -374.735384 where: bonds (distance) C4'-P energy: -77.206 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -104.102 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1071.084164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.084164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.197484 (E_RNA) where: Base-Base interactions energy: -725.145 where: short stacking energy: -322.011 Base-Backbone interact. energy: -1.322 local terms energy: -344.730704 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -102.093 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1040.754101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.754101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.070683 (E_RNA) where: Base-Base interactions energy: -706.797 where: short stacking energy: -298.499 Base-Backbone interact. energy: -0.702 local terms energy: -334.571450 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -82.183 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -981.707622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.707622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.143020 (E_RNA) where: Base-Base interactions energy: -663.678 where: short stacking energy: -292.660 Base-Backbone interact. energy: -0.673 local terms energy: -317.792424 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -72.912 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -921.701283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.701283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.960568 (E_RNA) where: Base-Base interactions energy: -627.231 where: short stacking energy: -267.979 Base-Backbone interact. energy: -1.057 local terms energy: -293.672143 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -831.871059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.871059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.303950 (E_RNA) where: Base-Base interactions energy: -543.531 where: short stacking energy: -251.888 Base-Backbone interact. energy: 0.453 local terms energy: -291.225939 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -799.470514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.470514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.820442 (E_RNA) where: Base-Base interactions energy: -524.191 where: short stacking energy: -224.966 Base-Backbone interact. energy: -0.892 local terms energy: -274.737517 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -696.884958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.884958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.754856 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -186.124 Base-Backbone interact. energy: -1.030 local terms energy: -275.204817 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1227.231373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.231373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.724808 (E_RNA) where: Base-Base interactions energy: -844.211 where: short stacking energy: -364.250 Base-Backbone interact. energy: 1.596 local terms energy: -385.109188 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -110.719 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1181.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.813404 (E_RNA) where: Base-Base interactions energy: -810.989 where: short stacking energy: -349.347 Base-Backbone interact. energy: 2.470 local terms energy: -373.294693 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -104.830 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1138.729860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.729860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.355672 (E_RNA) where: Base-Base interactions energy: -779.441 where: short stacking energy: -337.366 Base-Backbone interact. energy: 0.308 local terms energy: -360.222282 where: bonds (distance) C4'-P energy: -71.748 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -103.338 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1080.888972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.888972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.654507 (E_RNA) where: Base-Base interactions energy: -719.114 where: short stacking energy: -323.086 Base-Backbone interact. energy: -1.199 local terms energy: -361.341216 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -100.029 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1020.814769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.814769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.306060 (E_RNA) where: Base-Base interactions energy: -705.739 where: short stacking energy: -300.163 Base-Backbone interact. energy: 0.448 local terms energy: -316.015369 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -86.104 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -995.593304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.593304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.250273 (E_RNA) where: Base-Base interactions energy: -663.248 where: short stacking energy: -299.653 Base-Backbone interact. energy: -0.921 local terms energy: -333.081599 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -69.390 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -954.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.161553 (E_RNA) where: Base-Base interactions energy: -633.577 where: short stacking energy: -269.746 Base-Backbone interact. energy: -0.900 local terms energy: -320.684347 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -843.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.033143 (E_RNA) where: Base-Base interactions energy: -542.179 where: short stacking energy: -253.086 Base-Backbone interact. energy: 0.688 local terms energy: -302.541549 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -815.453323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.453323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.061677 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -246.803 Base-Backbone interact. energy: -1.599 local terms energy: -249.588733 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -684.006388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.006388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.062091 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -183.938 Base-Backbone interact. energy: -2.211 local terms energy: -238.586809 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1221.013992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.013992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.247294 (E_RNA) where: Base-Base interactions energy: -840.123 where: short stacking energy: -356.886 Base-Backbone interact. energy: -0.774 local terms energy: -380.351017 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -110.774 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1173.666155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.666155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.773877 (E_RNA) where: Base-Base interactions energy: -801.078 where: short stacking energy: -362.350 Base-Backbone interact. energy: -2.510 local terms energy: -370.186395 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -108.296 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1138.940856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.940856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.473756 (E_RNA) where: Base-Base interactions energy: -776.364 where: short stacking energy: -324.203 Base-Backbone interact. energy: -0.157 local terms energy: -362.952318 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1074.788298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.788298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.362727 (E_RNA) where: Base-Base interactions energy: -722.965 where: short stacking energy: -304.207 Base-Backbone interact. energy: -1.084 local terms energy: -351.313471 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -94.994 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -987.747923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.747923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.724674 (E_RNA) where: Base-Base interactions energy: -667.339 where: short stacking energy: -289.072 Base-Backbone interact. energy: 1.528 local terms energy: -322.914088 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -975.494337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.494337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.624898 (E_RNA) where: Base-Base interactions energy: -655.956 where: short stacking energy: -295.926 Base-Backbone interact. energy: 0.054 local terms energy: -320.723120 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -79.735 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -923.217829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.422714 (E_RNA) where: Base-Base interactions energy: -624.092 where: short stacking energy: -255.910 Base-Backbone interact. energy: -0.956 local terms energy: -298.375371 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -832.495547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.495547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.154237 (E_RNA) where: Base-Base interactions energy: -547.674 where: short stacking energy: -220.654 Base-Backbone interact. energy: -1.312 local terms energy: -284.168151 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -801.364616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.364616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.193341 (E_RNA) where: Base-Base interactions energy: -531.359 where: short stacking energy: -225.070 Base-Backbone interact. energy: -0.516 local terms energy: -270.317659 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -686.625007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.625007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.599638 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -204.619 Base-Backbone interact. energy: -1.848 local terms energy: -244.265488 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1225.955631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.955631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.511954 (E_RNA) where: Base-Base interactions energy: -831.247 where: short stacking energy: -358.650 Base-Backbone interact. energy: -0.768 local terms energy: -394.497412 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -110.389 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1177.138250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.138250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.380814 (E_RNA) where: Base-Base interactions energy: -808.960 where: short stacking energy: -355.177 Base-Backbone interact. energy: 0.929 local terms energy: -369.349727 where: bonds (distance) C4'-P energy: -66.100 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -77.679 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -117.205 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1158.177629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.177629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.966139 (E_RNA) where: Base-Base interactions energy: -786.048 where: short stacking energy: -339.819 Base-Backbone interact. energy: -0.846 local terms energy: -372.072884 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -110.516 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1090.843130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.843130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.308437 (E_RNA) where: Base-Base interactions energy: -754.292 where: short stacking energy: -336.682 Base-Backbone interact. energy: 0.520 local terms energy: -337.536755 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -71.717 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -971.944918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.944918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.687380 (E_RNA) where: Base-Base interactions energy: -660.923 where: short stacking energy: -294.448 Base-Backbone interact. energy: 0.056 local terms energy: -311.820477 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -84.380 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -931.596086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.596086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.240139 (E_RNA) where: Base-Base interactions energy: -625.626 where: short stacking energy: -271.947 Base-Backbone interact. energy: 0.206 local terms energy: -306.819954 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -69.029 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -892.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.149990 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -260.524 Base-Backbone interact. energy: 1.312 local terms energy: -306.673363 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -885.976984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.976984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.958916 (E_RNA) where: Base-Base interactions energy: -606.461 where: short stacking energy: -260.546 Base-Backbone interact. energy: -1.840 local terms energy: -278.658474 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -74.663 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -816.604812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.604812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.038100 (E_RNA) where: Base-Base interactions energy: -540.008 where: short stacking energy: -249.244 Base-Backbone interact. energy: -1.021 local terms energy: -278.008811 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -696.937689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.937689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.739494 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -191.159 Base-Backbone interact. energy: -2.158 local terms energy: -228.047731 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1218.271559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.271559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.779577 (E_RNA) where: Base-Base interactions energy: -848.083 where: short stacking energy: -369.564 Base-Backbone interact. energy: -0.413 local terms energy: -370.284131 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -75.743 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -118.021 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1179.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.721859 (E_RNA) where: Base-Base interactions energy: -793.346 where: short stacking energy: -349.725 Base-Backbone interact. energy: 0.140 local terms energy: -386.515407 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1126.541493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.541493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.761627 (E_RNA) where: Base-Base interactions energy: -763.551 where: short stacking energy: -330.794 Base-Backbone interact. energy: -0.309 local terms energy: -362.900927 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -101.811 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1065.796288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.796288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.750792 (E_RNA) where: Base-Base interactions energy: -721.977 where: short stacking energy: -301.597 Base-Backbone interact. energy: -0.224 local terms energy: -344.549850 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1011.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.697871 (E_RNA) where: Base-Base interactions energy: -688.543 where: short stacking energy: -299.195 Base-Backbone interact. energy: -0.761 local terms energy: -322.393986 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -943.328889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.328889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.924607 (E_RNA) where: Base-Base interactions energy: -616.895 where: short stacking energy: -273.720 Base-Backbone interact. energy: 0.833 local terms energy: -327.862431 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -880.437158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.401633 (E_RNA) where: Base-Base interactions energy: -579.277 where: short stacking energy: -238.805 Base-Backbone interact. energy: -1.453 local terms energy: -300.671232 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -873.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.893818 (E_RNA) where: Base-Base interactions energy: -581.867 where: short stacking energy: -238.781 Base-Backbone interact. energy: 1.174 local terms energy: -293.200787 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -774.233215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.233215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.240707 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.289 local terms energy: -279.926100 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -686.376332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.376332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.237600 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -201.325 Base-Backbone interact. energy: 0.926 local terms energy: -252.097722 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1229.311655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.311655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.738645 (E_RNA) where: Base-Base interactions energy: -830.417 where: short stacking energy: -347.787 Base-Backbone interact. energy: -0.808 local terms energy: -398.514103 where: bonds (distance) C4'-P energy: -78.467 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -112.182 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1182.462180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.462180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.374485 (E_RNA) where: Base-Base interactions energy: -815.267 where: short stacking energy: -358.387 Base-Backbone interact. energy: -0.226 local terms energy: -367.882131 where: bonds (distance) C4'-P energy: -68.366 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -77.830 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -110.201 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1128.742628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.742628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.660275 (E_RNA) where: Base-Base interactions energy: -775.431 where: short stacking energy: -319.543 Base-Backbone interact. energy: -0.778 local terms energy: -353.450956 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1047.938539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.938539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.515953 (E_RNA) where: Base-Base interactions energy: -723.064 where: short stacking energy: -317.902 Base-Backbone interact. energy: -0.500 local terms energy: -324.951992 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1043.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.590908 (E_RNA) where: Base-Base interactions energy: -715.907 where: short stacking energy: -302.407 Base-Backbone interact. energy: -1.848 local terms energy: -326.835919 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -984.204334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.204334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.323293 (E_RNA) where: Base-Base interactions energy: -655.285 where: short stacking energy: -286.405 Base-Backbone interact. energy: -1.005 local terms energy: -329.032598 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -882.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.900186 (E_RNA) where: Base-Base interactions energy: -582.418 where: short stacking energy: -243.916 Base-Backbone interact. energy: 0.599 local terms energy: -301.081828 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -889.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.238114 (E_RNA) where: Base-Base interactions energy: -612.237 where: short stacking energy: -277.653 Base-Backbone interact. energy: 0.008 local terms energy: -278.008648 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -786.300866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.300866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.162055 (E_RNA) where: Base-Base interactions energy: -518.338 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.367 local terms energy: -268.457363 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -669.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.629847 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -204.198 Base-Backbone interact. energy: 2.474 local terms energy: -244.481993 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1214.252643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.252643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.698641 (E_RNA) where: Base-Base interactions energy: -829.746 where: short stacking energy: -351.890 Base-Backbone interact. energy: 0.487 local terms energy: -385.439646 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -81.722 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -105.588 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1189.256768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.256768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.014486 (E_RNA) where: Base-Base interactions energy: -829.383 where: short stacking energy: -354.613 Base-Backbone interact. energy: 0.010 local terms energy: -360.641795 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1123.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.476858 (E_RNA) where: Base-Base interactions energy: -777.153 where: short stacking energy: -312.568 Base-Backbone interact. energy: -0.361 local terms energy: -346.962890 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1087.489006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.489006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.640265 (E_RNA) where: Base-Base interactions energy: -737.626 where: short stacking energy: -322.815 Base-Backbone interact. energy: -2.087 local terms energy: -347.926674 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -97.868 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1027.293500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.293500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.953229 (E_RNA) where: Base-Base interactions energy: -701.444 where: short stacking energy: -303.728 Base-Backbone interact. energy: -1.954 local terms energy: -324.554411 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -891.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.492501 (E_RNA) where: Base-Base interactions energy: -611.316 where: short stacking energy: -261.972 Base-Backbone interact. energy: -2.381 local terms energy: -278.795387 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -956.810066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.810066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.229084 (E_RNA) where: Base-Base interactions energy: -629.656 where: short stacking energy: -266.355 Base-Backbone interact. energy: -0.180 local terms energy: -330.393284 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -808.844084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.844084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.463252 (E_RNA) where: Base-Base interactions energy: -526.256 where: short stacking energy: -224.310 Base-Backbone interact. energy: -0.099 local terms energy: -284.107869 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -857.176606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.176606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.118543 (E_RNA) where: Base-Base interactions energy: -573.683 where: short stacking energy: -242.177 Base-Backbone interact. energy: -1.738 local terms energy: -282.697866 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -674.768060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.099924 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -210.184 Base-Backbone interact. energy: -0.619 local terms energy: -229.147818 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1205.488890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.488890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.758422 (E_RNA) where: Base-Base interactions energy: -819.026 where: short stacking energy: -363.954 Base-Backbone interact. energy: -1.862 local terms energy: -384.869814 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -72.886 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -113.118 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1228.836510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.836510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.474477 (E_RNA) where: Base-Base interactions energy: -842.290 where: short stacking energy: -354.420 Base-Backbone interact. energy: -0.658 local terms energy: -386.526579 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -112.280 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1130.487440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.487440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.620414 (E_RNA) where: Base-Base interactions energy: -762.124 where: short stacking energy: -332.427 Base-Backbone interact. energy: -1.945 local terms energy: -366.552140 where: bonds (distance) C4'-P energy: -75.019 bonds (distance) P-C4' energy: -80.405 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -99.704 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1104.737313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.737313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.241277 (E_RNA) where: Base-Base interactions energy: -764.576 where: short stacking energy: -329.601 Base-Backbone interact. energy: -1.930 local terms energy: -338.735184 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -981.825300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.825300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.630166 (E_RNA) where: Base-Base interactions energy: -666.831 where: short stacking energy: -278.566 Base-Backbone interact. energy: -1.127 local terms energy: -314.671809 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -918.643550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.643550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.465781 (E_RNA) where: Base-Base interactions energy: -622.164 where: short stacking energy: -279.363 Base-Backbone interact. energy: -0.717 local terms energy: -296.584187 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -952.105348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.105348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.756988 (E_RNA) where: Base-Base interactions energy: -657.199 where: short stacking energy: -260.314 Base-Backbone interact. energy: -1.700 local terms energy: -293.858371 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -849.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.223792 (E_RNA) where: Base-Base interactions energy: -553.011 where: short stacking energy: -232.489 Base-Backbone interact. energy: -2.579 local terms energy: -294.633730 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -872.400969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.400969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.822121 (E_RNA) where: Base-Base interactions energy: -585.838 where: short stacking energy: -249.474 Base-Backbone interact. energy: -1.555 local terms energy: -286.428486 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -678.800131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.800131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.722286 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -196.031 Base-Backbone interact. energy: -1.084 local terms energy: -223.964351 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1212.181261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.181261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.467823 (E_RNA) where: Base-Base interactions energy: -825.411 where: short stacking energy: -362.696 Base-Backbone interact. energy: -0.047 local terms energy: -387.010147 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -113.124 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1198.030286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.030286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.377356 (E_RNA) where: Base-Base interactions energy: -815.751 where: short stacking energy: -353.972 Base-Backbone interact. energy: -0.857 local terms energy: -381.769200 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -83.425 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -108.307 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1104.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.067866 (E_RNA) where: Base-Base interactions energy: -746.483 where: short stacking energy: -334.294 Base-Backbone interact. energy: -0.319 local terms energy: -358.265485 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -96.782 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1108.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.895076 (E_RNA) where: Base-Base interactions energy: -783.152 where: short stacking energy: -327.661 Base-Backbone interact. energy: 2.155 local terms energy: -327.898130 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -101.693 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -988.592713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.592713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.297678 (E_RNA) where: Base-Base interactions energy: -647.218 where: short stacking energy: -286.738 Base-Backbone interact. energy: -1.315 local terms energy: -340.764690 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -87.936 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -935.397259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.397259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.333026 (E_RNA) where: Base-Base interactions energy: -633.328 where: short stacking energy: -278.826 Base-Backbone interact. energy: -0.325 local terms energy: -302.679890 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -893.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.598349 (E_RNA) where: Base-Base interactions energy: -600.310 where: short stacking energy: -259.805 Base-Backbone interact. energy: -0.388 local terms energy: -293.899631 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -860.741194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.741194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.282655 (E_RNA) where: Base-Base interactions energy: -588.426 where: short stacking energy: -252.521 Base-Backbone interact. energy: 0.522 local terms energy: -274.377822 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -813.134192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.134192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.925144 (E_RNA) where: Base-Base interactions energy: -531.484 where: short stacking energy: -233.660 Base-Backbone interact. energy: -0.512 local terms energy: -281.928333 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -672.417835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.417835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.460191 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -180.103 Base-Backbone interact. energy: 1.243 local terms energy: -249.659244 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1202.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.064141 (E_RNA) where: Base-Base interactions energy: -831.780 where: short stacking energy: -360.161 Base-Backbone interact. energy: -2.062 local terms energy: -369.221308 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -109.338 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1196.437842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.437842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.329371 (E_RNA) where: Base-Base interactions energy: -816.602 where: short stacking energy: -345.119 Base-Backbone interact. energy: -0.642 local terms energy: -380.084997 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -113.624 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1137.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.683891 (E_RNA) where: Base-Base interactions energy: -792.943 where: short stacking energy: -350.629 Base-Backbone interact. energy: 0.111 local terms energy: -344.851249 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -110.935 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1045.494862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.494862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.321389 (E_RNA) where: Base-Base interactions energy: -705.608 where: short stacking energy: -296.557 Base-Backbone interact. energy: -1.511 local terms energy: -339.202197 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -90.608 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -914.126074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.126074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.637315 (E_RNA) where: Base-Base interactions energy: -606.485 where: short stacking energy: -255.787 Base-Backbone interact. energy: -0.110 local terms energy: -308.042608 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -966.691591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.529874 (E_RNA) where: Base-Base interactions energy: -647.087 where: short stacking energy: -283.083 Base-Backbone interact. energy: 8.681 local terms energy: -329.123811 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -901.476134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.319528 (E_RNA) where: Base-Base interactions energy: -599.883 where: short stacking energy: -260.855 Base-Backbone interact. energy: -0.662 local terms energy: -301.774482 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -76.741 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -840.345297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.345297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.250536 (E_RNA) where: Base-Base interactions energy: -568.024 where: short stacking energy: -239.770 Base-Backbone interact. energy: -0.461 local terms energy: -272.765611 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -784.104904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.104904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.621373 (E_RNA) where: Base-Base interactions energy: -533.551 where: short stacking energy: -232.067 Base-Backbone interact. energy: -0.584 local terms energy: -250.486041 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -700.828006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.094456 (E_RNA) where: Base-Base interactions energy: -461.053 where: short stacking energy: -198.274 Base-Backbone interact. energy: 1.096 local terms energy: -243.136652 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1212.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.187001 (E_RNA) where: Base-Base interactions energy: -825.583 where: short stacking energy: -363.025 Base-Backbone interact. energy: 1.248 local terms energy: -388.852259 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -110.890 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1218.664360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.664360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.577221 (E_RNA) where: Base-Base interactions energy: -830.454 where: short stacking energy: -370.659 Base-Backbone interact. energy: -2.021 local terms energy: -387.102897 where: bonds (distance) C4'-P energy: -80.207 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -109.706 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1148.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.393319 (E_RNA) where: Base-Base interactions energy: -803.667 where: short stacking energy: -321.969 Base-Backbone interact. energy: 8.390 local terms energy: -353.115635 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -79.072 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1075.643609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.643609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.897475 (E_RNA) where: Base-Base interactions energy: -733.145 where: short stacking energy: -331.876 Base-Backbone interact. energy: -0.555 local terms energy: -342.197617 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -932.280054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.280054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.774451 (E_RNA) where: Base-Base interactions energy: -615.692 where: short stacking energy: -254.413 Base-Backbone interact. energy: -1.487 local terms energy: -315.595036 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -953.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.468341 (E_RNA) where: Base-Base interactions energy: -654.781 where: short stacking energy: -274.719 Base-Backbone interact. energy: -0.894 local terms energy: -297.792725 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -933.478211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.478211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.266519 (E_RNA) where: Base-Base interactions energy: -629.385 where: short stacking energy: -263.132 Base-Backbone interact. energy: -1.653 local terms energy: -303.228833 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -817.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.935784 (E_RNA) where: Base-Base interactions energy: -557.619 where: short stacking energy: -231.614 Base-Backbone interact. energy: 0.920 local terms energy: -261.237401 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -791.550947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.550947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.156410 (E_RNA) where: Base-Base interactions energy: -516.607 where: short stacking energy: -223.612 Base-Backbone interact. energy: -1.808 local terms energy: -273.740625 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -666.572883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.572883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.422906 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -175.878 Base-Backbone interact. energy: -1.473 local terms energy: -228.118826 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1196.266753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.266753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.124114 (E_RNA) where: Base-Base interactions energy: -817.515 where: short stacking energy: -338.142 Base-Backbone interact. energy: -0.449 local terms energy: -379.160478 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -106.826 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1167.042265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.042265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.519514 (E_RNA) where: Base-Base interactions energy: -791.217 where: short stacking energy: -350.183 Base-Backbone interact. energy: 0.294 local terms energy: -376.596833 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -115.963 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1144.404118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.404118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.001953 (E_RNA) where: Base-Base interactions energy: -793.559 where: short stacking energy: -332.511 Base-Backbone interact. energy: -2.120 local terms energy: -349.322478 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1075.222361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.222361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.652000 (E_RNA) where: Base-Base interactions energy: -726.449 where: short stacking energy: -320.208 Base-Backbone interact. energy: -1.376 local terms energy: -347.826609 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -97.887 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1025.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.509382 (E_RNA) where: Base-Base interactions energy: -684.667 where: short stacking energy: -294.861 Base-Backbone interact. energy: -1.226 local terms energy: -340.616204 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -90.526 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -933.931363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.931363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.552915 (E_RNA) where: Base-Base interactions energy: -636.772 where: short stacking energy: -288.012 Base-Backbone interact. energy: -1.557 local terms energy: -296.224159 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -921.318506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.318506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.831704 (E_RNA) where: Base-Base interactions energy: -602.706 where: short stacking energy: -276.815 Base-Backbone interact. energy: 0.296 local terms energy: -320.422246 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -789.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.395552 (E_RNA) where: Base-Base interactions energy: -526.832 where: short stacking energy: -235.994 Base-Backbone interact. energy: -0.172 local terms energy: -265.391492 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -786.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.325418 (E_RNA) where: Base-Base interactions energy: -533.847 where: short stacking energy: -208.337 Base-Backbone interact. energy: -2.439 local terms energy: -250.039539 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -662.343936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.343936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.100018 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -187.326 Base-Backbone interact. energy: -1.471 local terms energy: -249.458680 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1196.087396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.087396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.376060 (E_RNA) where: Base-Base interactions energy: -821.952 where: short stacking energy: -361.447 Base-Backbone interact. energy: -0.354 local terms energy: -374.069889 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1200.479281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.479281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.570309 (E_RNA) where: Base-Base interactions energy: -840.742 where: short stacking energy: -352.624 Base-Backbone interact. energy: -2.042 local terms energy: -357.786842 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1147.427117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.427117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.298790 (E_RNA) where: Base-Base interactions energy: -789.863 where: short stacking energy: -332.825 Base-Backbone interact. energy: -0.584 local terms energy: -357.852077 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -104.403 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1051.619779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.481384 (E_RNA) where: Base-Base interactions energy: -712.091 where: short stacking energy: -305.579 Base-Backbone interact. energy: -0.321 local terms energy: -340.068777 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1028.600014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.600014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.885711 (E_RNA) where: Base-Base interactions energy: -692.067 where: short stacking energy: -300.893 Base-Backbone interact. energy: -3.389 local terms energy: -333.429720 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -931.784961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.784961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.041009 (E_RNA) where: Base-Base interactions energy: -634.019 where: short stacking energy: -256.042 Base-Backbone interact. energy: -1.094 local terms energy: -297.928112 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -917.057181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.057181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.040197 (E_RNA) where: Base-Base interactions energy: -607.540 where: short stacking energy: -272.811 Base-Backbone interact. energy: -0.525 local terms energy: -309.974476 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -802.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.640762 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -217.841 Base-Backbone interact. energy: -0.546 local terms energy: -261.945983 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -805.200227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.200227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.028236 (E_RNA) where: Base-Base interactions energy: -529.570 where: short stacking energy: -210.973 Base-Backbone interact. energy: -0.124 local terms energy: -276.333624 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -682.823731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.823731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.756452 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -191.141 Base-Backbone interact. energy: 2.968 local terms energy: -258.503664 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1222.310652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.310652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.187782 (E_RNA) where: Base-Base interactions energy: -851.964 where: short stacking energy: -363.086 Base-Backbone interact. energy: -0.979 local terms energy: -370.244246 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -66.892 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -108.956 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1171.613396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.613396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.176571 (E_RNA) where: Base-Base interactions energy: -796.990 where: short stacking energy: -355.004 Base-Backbone interact. energy: -1.192 local terms energy: -373.994063 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -73.471 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -107.593 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1085.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.503320 (E_RNA) where: Base-Base interactions energy: -755.646 where: short stacking energy: -320.999 Base-Backbone interact. energy: -1.103 local terms energy: -328.754145 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1095.902578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.902578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.711398 (E_RNA) where: Base-Base interactions energy: -747.408 where: short stacking energy: -308.658 Base-Backbone interact. energy: -1.047 local terms energy: -348.256292 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -99.073 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1047.276554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.276554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.316490 (E_RNA) where: Base-Base interactions energy: -698.512 where: short stacking energy: -292.386 Base-Backbone interact. energy: -1.009 local terms energy: -347.795168 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -94.572 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -955.345711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.345711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.926617 (E_RNA) where: Base-Base interactions energy: -652.689 where: short stacking energy: -269.718 Base-Backbone interact. energy: -0.596 local terms energy: -302.641587 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -868.085971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.085971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.984863 (E_RNA) where: Base-Base interactions energy: -589.086 where: short stacking energy: -266.678 Base-Backbone interact. energy: 0.511 local terms energy: -280.409831 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -879.452493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.452493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.599664 (E_RNA) where: Base-Base interactions energy: -564.898 where: short stacking energy: -256.558 Base-Backbone interact. energy: -1.636 local terms energy: -314.065652 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -789.822273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841738 (E_RNA) where: Base-Base interactions energy: -508.737 where: short stacking energy: -209.560 Base-Backbone interact. energy: 2.021 local terms energy: -284.125533 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -55.919 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -682.652490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.652490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.671025 (E_RNA) where: Base-Base interactions energy: -455.431 where: short stacking energy: -193.703 Base-Backbone interact. energy: 4.012 local terms energy: -234.252429 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1207.013859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.013859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.375582 (E_RNA) where: Base-Base interactions energy: -835.505 where: short stacking energy: -360.287 Base-Backbone interact. energy: 0.291 local terms energy: -372.161813 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -73.715 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -105.948 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1181.873333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.873333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.373420 (E_RNA) where: Base-Base interactions energy: -797.716 where: short stacking energy: -349.031 Base-Backbone interact. energy: -0.872 local terms energy: -383.784639 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -80.750 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -111.649 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1056.074800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.074800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.345853 (E_RNA) where: Base-Base interactions energy: -729.253 where: short stacking energy: -319.428 Base-Backbone interact. energy: -0.256 local terms energy: -326.836907 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -75.411 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1111.119209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.119209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.506384 (E_RNA) where: Base-Base interactions energy: -762.436 where: short stacking energy: -314.418 Base-Backbone interact. energy: -0.843 local terms energy: -348.227181 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1016.741627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.741627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.311692 (E_RNA) where: Base-Base interactions energy: -696.125 where: short stacking energy: -316.782 Base-Backbone interact. energy: -1.764 local terms energy: -319.423404 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -972.923014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.923014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.371515 (E_RNA) where: Base-Base interactions energy: -667.294 where: short stacking energy: -294.768 Base-Backbone interact. energy: -0.230 local terms energy: -305.847609 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -89.015 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -877.820222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.820222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.595983 (E_RNA) where: Base-Base interactions energy: -581.121 where: short stacking energy: -245.141 Base-Backbone interact. energy: -1.346 local terms energy: -296.129863 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -877.561613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.561613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.326491 (E_RNA) where: Base-Base interactions energy: -579.753 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.649 local terms energy: -297.923875 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -777.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.825843 (E_RNA) where: Base-Base interactions energy: -523.176 where: short stacking energy: -226.699 Base-Backbone interact. energy: 2.639 local terms energy: -257.288965 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -671.677875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.677875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.920807 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.942 local terms energy: -229.590406 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1231.384320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.384320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.982443 (E_RNA) where: Base-Base interactions energy: -842.839 where: short stacking energy: -375.103 Base-Backbone interact. energy: -1.622 local terms energy: -387.521388 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -113.667 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1179.904724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.904724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.785605 (E_RNA) where: Base-Base interactions energy: -807.561 where: short stacking energy: -357.157 Base-Backbone interact. energy: -0.881 local terms energy: -372.343672 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -107.022 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1093.996171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.996171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.019241 (E_RNA) where: Base-Base interactions energy: -744.754 where: short stacking energy: -301.493 Base-Backbone interact. energy: -0.945 local terms energy: -349.320309 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -73.735 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1064.846654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.846654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.436855 (E_RNA) where: Base-Base interactions energy: -719.393 where: short stacking energy: -309.059 Base-Backbone interact. energy: -1.030 local terms energy: -345.013605 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -99.208 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1029.950748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.950748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.415341 (E_RNA) where: Base-Base interactions energy: -699.510 where: short stacking energy: -299.299 Base-Backbone interact. energy: -0.328 local terms energy: -330.577368 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -934.605547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.605547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.550066 (E_RNA) where: Base-Base interactions energy: -635.099 where: short stacking energy: -264.686 Base-Backbone interact. energy: -1.323 local terms energy: -299.127501 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -882.805962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.805962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.461572 (E_RNA) where: Base-Base interactions energy: -612.159 where: short stacking energy: -268.824 Base-Backbone interact. energy: -0.601 local terms energy: -270.701569 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -66.122 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -921.816642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.816642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.408698 (E_RNA) where: Base-Base interactions energy: -627.191 where: short stacking energy: -267.092 Base-Backbone interact. energy: -0.062 local terms energy: -295.156492 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -758.558824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.558824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.471505 (E_RNA) where: Base-Base interactions energy: -499.777 where: short stacking energy: -196.666 Base-Backbone interact. energy: -0.456 local terms energy: -260.238283 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -681.478900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.478900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.837688 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -189.474 Base-Backbone interact. energy: -1.924 local terms energy: -248.075896 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1233.982288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.982288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.592572 (E_RNA) where: Base-Base interactions energy: -841.334 where: short stacking energy: -365.194 Base-Backbone interact. energy: -2.182 local terms energy: -391.076473 where: bonds (distance) C4'-P energy: -73.442 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -117.273 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1187.187089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.967219 (E_RNA) where: Base-Base interactions energy: -809.935 where: short stacking energy: -368.718 Base-Backbone interact. energy: -0.216 local terms energy: -377.816003 where: bonds (distance) C4'-P energy: -64.963 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -58.699 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1117.518303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.518303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.429191 (E_RNA) where: Base-Base interactions energy: -778.683 where: short stacking energy: -340.326 Base-Backbone interact. energy: -0.961 local terms energy: -338.785548 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1076.726089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.726089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.013998 (E_RNA) where: Base-Base interactions energy: -733.571 where: short stacking energy: -312.641 Base-Backbone interact. energy: -0.875 local terms energy: -342.568244 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -71.124 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1014.899185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.899185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.714315 (E_RNA) where: Base-Base interactions energy: -675.028 where: short stacking energy: -291.547 Base-Backbone interact. energy: -1.202 local terms energy: -339.484615 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -972.735893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.735893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.885294 (E_RNA) where: Base-Base interactions energy: -662.168 where: short stacking energy: -280.456 Base-Backbone interact. energy: -0.815 local terms energy: -309.901568 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -83.379 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -878.422029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.422029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.499043 (E_RNA) where: Base-Base interactions energy: -592.071 where: short stacking energy: -242.698 Base-Backbone interact. energy: -0.494 local terms energy: -286.933736 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -889.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.369869 (E_RNA) where: Base-Base interactions energy: -622.530 where: short stacking energy: -267.801 Base-Backbone interact. energy: -0.759 local terms energy: -268.080034 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -761.575869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.291362 (E_RNA) where: Base-Base interactions energy: -498.874 where: short stacking energy: -210.111 Base-Backbone interact. energy: -1.960 local terms energy: -261.457645 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -662.787551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.733747 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -174.273 Base-Backbone interact. energy: -1.369 local terms energy: -240.034356 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1200.119994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.119994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.702755 (E_RNA) where: Base-Base interactions energy: -824.802 where: short stacking energy: -369.758 Base-Backbone interact. energy: 0.243 local terms energy: -376.143019 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -82.792 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -106.411 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1200.565163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.565163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.358887 (E_RNA) where: Base-Base interactions energy: -815.946 where: short stacking energy: -357.062 Base-Backbone interact. energy: -0.410 local terms energy: -385.002922 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -77.390 flat angles P-C4'-P energy: -58.231 tors. eta vs tors. theta energy: -106.774 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1124.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.497772 (E_RNA) where: Base-Base interactions energy: -767.036 where: short stacking energy: -328.042 Base-Backbone interact. energy: -2.010 local terms energy: -355.451927 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -89.493 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1088.451959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.451959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.623782 (E_RNA) where: Base-Base interactions energy: -749.852 where: short stacking energy: -315.282 Base-Backbone interact. energy: -2.122 local terms energy: -336.649790 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -100.038 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1010.918886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.918886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.287379 (E_RNA) where: Base-Base interactions energy: -670.128 where: short stacking energy: -289.768 Base-Backbone interact. energy: -1.992 local terms energy: -339.167899 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -95.504 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -989.622591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.622591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.600155 (E_RNA) where: Base-Base interactions energy: -681.561 where: short stacking energy: -274.797 Base-Backbone interact. energy: -1.357 local terms energy: -307.681995 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -854.493275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.493275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.299923 (E_RNA) where: Base-Base interactions energy: -577.916 where: short stacking energy: -227.174 Base-Backbone interact. energy: -0.734 local terms energy: -276.649140 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -892.639248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.639248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.745148 (E_RNA) where: Base-Base interactions energy: -605.402 where: short stacking energy: -248.898 Base-Backbone interact. energy: -1.098 local terms energy: -287.244957 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -757.235100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.235100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.369294 (E_RNA) where: Base-Base interactions energy: -514.957 where: short stacking energy: -227.980 Base-Backbone interact. energy: -1.044 local terms energy: -244.368319 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -670.338213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.338213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.201333 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.417 local terms energy: -263.602240 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1215.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.161950 (E_RNA) where: Base-Base interactions energy: -830.198 where: short stacking energy: -364.106 Base-Backbone interact. energy: -1.544 local terms energy: -385.419444 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -104.710 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1200.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.946166 (E_RNA) where: Base-Base interactions energy: -827.474 where: short stacking energy: -340.574 Base-Backbone interact. energy: -1.234 local terms energy: -372.237604 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -108.228 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1145.553864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.553864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.248490 (E_RNA) where: Base-Base interactions energy: -780.427 where: short stacking energy: -330.447 Base-Backbone interact. energy: -0.188 local terms energy: -365.633753 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1073.361102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.361102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.544807 (E_RNA) where: Base-Base interactions energy: -721.548 where: short stacking energy: -315.778 Base-Backbone interact. energy: -1.446 local terms energy: -351.551169 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -101.655 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1003.327288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.327288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.483764 (E_RNA) where: Base-Base interactions energy: -671.607 where: short stacking energy: -310.777 Base-Backbone interact. energy: -1.979 local terms energy: -330.897609 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -86.481 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -972.265609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.397111 (E_RNA) where: Base-Base interactions energy: -656.058 where: short stacking energy: -288.571 Base-Backbone interact. energy: -1.244 local terms energy: -315.094955 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -74.449 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -899.919323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.919323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.431969 (E_RNA) where: Base-Base interactions energy: -610.878 where: short stacking energy: -243.894 Base-Backbone interact. energy: 0.307 local terms energy: -289.861174 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -903.791563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.791563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.537486 (E_RNA) where: Base-Base interactions energy: -608.860 where: short stacking energy: -263.728 Base-Backbone interact. energy: -0.648 local terms energy: -295.029228 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -83.079 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -754.354793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.354793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556046 (E_RNA) where: Base-Base interactions energy: -498.760 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.774 local terms energy: -256.021938 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -690.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.066396 (E_RNA) where: Base-Base interactions energy: -454.358 where: short stacking energy: -199.386 Base-Backbone interact. energy: -1.318 local terms energy: -235.389909 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1232.140474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.140474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.352564 (E_RNA) where: Base-Base interactions energy: -855.296 where: short stacking energy: -347.525 Base-Backbone interact. energy: -0.165 local terms energy: -376.891245 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -79.962 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -110.702 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1189.442785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.442785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.280734 (E_RNA) where: Base-Base interactions energy: -823.996 where: short stacking energy: -359.676 Base-Backbone interact. energy: -1.901 local terms energy: -364.384104 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1140.749095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.749095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.447601 (E_RNA) where: Base-Base interactions energy: -775.700 where: short stacking energy: -327.394 Base-Backbone interact. energy: 2.368 local terms energy: -368.115649 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -102.658 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1078.601479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.601479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.204307 (E_RNA) where: Base-Base interactions energy: -736.906 where: short stacking energy: -316.911 Base-Backbone interact. energy: -1.054 local terms energy: -341.244268 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1007.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.829010 (E_RNA) where: Base-Base interactions energy: -683.935 where: short stacking energy: -291.158 Base-Backbone interact. energy: -1.215 local terms energy: -322.679099 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -90.377 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -955.079702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.079702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.649821 (E_RNA) where: Base-Base interactions energy: -638.778 where: short stacking energy: -263.520 Base-Backbone interact. energy: 1.818 local terms energy: -318.690556 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -80.831 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -912.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.055876 (E_RNA) where: Base-Base interactions energy: -612.289 where: short stacking energy: -261.540 Base-Backbone interact. energy: -0.825 local terms energy: -300.942519 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -54.198 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -856.320323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.194082 (E_RNA) where: Base-Base interactions energy: -570.378 where: short stacking energy: -250.270 Base-Backbone interact. energy: 0.408 local terms energy: -287.224224 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -69.606 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -764.007933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.007933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.826783 (E_RNA) where: Base-Base interactions energy: -514.748 where: short stacking energy: -215.905 Base-Backbone interact. energy: -0.994 local terms energy: -250.084850 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -693.453751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.126905 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -213.616 Base-Backbone interact. energy: -1.157 local terms energy: -245.491117 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1227.517008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.644731 (E_RNA) where: Base-Base interactions energy: -841.908 where: short stacking energy: -357.813 Base-Backbone interact. energy: -1.096 local terms energy: -384.641489 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -111.504 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1222.394484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.394484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.895807 (E_RNA) where: Base-Base interactions energy: -836.655 where: short stacking energy: -350.462 Base-Backbone interact. energy: -2.051 local terms energy: -384.190514 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -81.465 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -111.425 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1171.983825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.983825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.563485 (E_RNA) where: Base-Base interactions energy: -796.170 where: short stacking energy: -327.277 Base-Backbone interact. energy: -0.362 local terms energy: -376.031733 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -72.099 flat angles C4'-P-C4' energy: -79.892 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -105.956 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1069.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.167365 (E_RNA) where: Base-Base interactions energy: -716.378 where: short stacking energy: -313.528 Base-Backbone interact. energy: -0.878 local terms energy: -352.911294 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -94.943 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -939.893148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.893148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.076874 (E_RNA) where: Base-Base interactions energy: -630.158 where: short stacking energy: -287.317 Base-Backbone interact. energy: -0.367 local terms energy: -310.551730 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -987.191489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.191489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.958940 (E_RNA) where: Base-Base interactions energy: -659.210 where: short stacking energy: -266.862 Base-Backbone interact. energy: 1.226 local terms energy: -329.974986 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -939.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.446335 (E_RNA) where: Base-Base interactions energy: -636.267 where: short stacking energy: -273.599 Base-Backbone interact. energy: -1.088 local terms energy: -302.091249 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -818.209910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.209910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.218233 (E_RNA) where: Base-Base interactions energy: -564.745 where: short stacking energy: -244.541 Base-Backbone interact. energy: -1.572 local terms energy: -252.901457 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -790.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.000974 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -217.787 Base-Backbone interact. energy: -0.076 local terms energy: -276.144865 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -661.461284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.461284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.306865 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -180.860 Base-Backbone interact. energy: -0.100 local terms energy: -237.807755 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1218.789797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.789797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.394338 (E_RNA) where: Base-Base interactions energy: -832.302 where: short stacking energy: -351.115 Base-Backbone interact. energy: -0.927 local terms energy: -386.164745 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -109.521 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1198.074342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.074342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.799760 (E_RNA) where: Base-Base interactions energy: -831.571 where: short stacking energy: -362.912 Base-Backbone interact. energy: -0.592 local terms energy: -366.637007 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -107.580 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1152.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.448010 (E_RNA) where: Base-Base interactions energy: -786.956 where: short stacking energy: -328.535 Base-Backbone interact. energy: -2.164 local terms energy: -364.328265 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -103.730 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1064.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.159157 (E_RNA) where: Base-Base interactions energy: -712.976 where: short stacking energy: -311.386 Base-Backbone interact. energy: -1.683 local terms energy: -350.499294 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -98.062 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -993.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.874601 (E_RNA) where: Base-Base interactions energy: -667.954 where: short stacking energy: -284.362 Base-Backbone interact. energy: -0.318 local terms energy: -325.602233 where: bonds (distance) C4'-P energy: -74.676 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -934.012593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.012593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.453112 (E_RNA) where: Base-Base interactions energy: -638.699 where: short stacking energy: -279.022 Base-Backbone interact. energy: -0.525 local terms energy: -295.229160 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -951.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.812804 (E_RNA) where: Base-Base interactions energy: -644.316 where: short stacking energy: -272.646 Base-Backbone interact. energy: 1.441 local terms energy: -308.937356 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -849.078594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.078594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118368 (E_RNA) where: Base-Base interactions energy: -564.366 where: short stacking energy: -229.729 Base-Backbone interact. energy: -0.574 local terms energy: -288.178789 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -761.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.934289 (E_RNA) where: Base-Base interactions energy: -513.317 where: short stacking energy: -209.840 Base-Backbone interact. energy: -0.931 local terms energy: -248.686122 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -671.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.454455 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -172.352 Base-Backbone interact. energy: 3.255 local terms energy: -264.954724 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1239.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.556779 (E_RNA) where: Base-Base interactions energy: -858.859 where: short stacking energy: -360.210 Base-Backbone interact. energy: -2.276 local terms energy: -378.421213 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1209.684170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.684170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.389167 (E_RNA) where: Base-Base interactions energy: -827.740 where: short stacking energy: -341.730 Base-Backbone interact. energy: -1.702 local terms energy: -380.947435 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1139.103505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.103505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.799197 (E_RNA) where: Base-Base interactions energy: -789.841 where: short stacking energy: -327.987 Base-Backbone interact. energy: -1.867 local terms energy: -348.091450 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -99.349 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1069.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.850505 (E_RNA) where: Base-Base interactions energy: -727.471 where: short stacking energy: -302.827 Base-Backbone interact. energy: -0.192 local terms energy: -342.187388 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -992.873174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.873174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.758477 (E_RNA) where: Base-Base interactions energy: -662.661 where: short stacking energy: -305.456 Base-Backbone interact. energy: -0.062 local terms energy: -331.035603 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -933.904992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.534064 (E_RNA) where: Base-Base interactions energy: -633.116 where: short stacking energy: -275.318 Base-Backbone interact. energy: -0.350 local terms energy: -301.068087 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -888.408610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.408610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.774075 (E_RNA) where: Base-Base interactions energy: -603.315 where: short stacking energy: -269.391 Base-Backbone interact. energy: -0.566 local terms energy: -285.893506 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -916.141480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.141480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.013272 (E_RNA) where: Base-Base interactions energy: -607.169 where: short stacking energy: -249.440 Base-Backbone interact. energy: -0.301 local terms energy: -309.543432 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -65.378 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -827.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.367556 (E_RNA) where: Base-Base interactions energy: -547.492 where: short stacking energy: -221.704 Base-Backbone interact. energy: -3.021 local terms energy: -277.854418 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -679.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.556606 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -199.969 Base-Backbone interact. energy: -0.900 local terms energy: -249.670895 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1222.305424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.305424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.451708 (E_RNA) where: Base-Base interactions energy: -832.244 where: short stacking energy: -343.368 Base-Backbone interact. energy: -2.005 local terms energy: -388.202604 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -110.410 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1215.575889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.038450 (E_RNA) where: Base-Base interactions energy: -835.521 where: short stacking energy: -339.251 Base-Backbone interact. energy: -0.414 local terms energy: -380.103146 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -115.871 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1131.150451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.494215 (E_RNA) where: Base-Base interactions energy: -764.908 where: short stacking energy: -327.913 Base-Backbone interact. energy: 0.447 local terms energy: -367.033167 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1037.694871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.694871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.035169 (E_RNA) where: Base-Base interactions energy: -714.313 where: short stacking energy: -298.458 Base-Backbone interact. energy: 0.359 local terms energy: -324.081719 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -76.369 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -87.431 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1004.887825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.887825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.189648 (E_RNA) where: Base-Base interactions energy: -664.350 where: short stacking energy: -298.488 Base-Backbone interact. energy: 1.520 local terms energy: -342.359963 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -995.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.350355 (E_RNA) where: Base-Base interactions energy: -664.334 where: short stacking energy: -291.795 Base-Backbone interact. energy: -1.895 local terms energy: -329.120741 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -94.846 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -935.871339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.584236 (E_RNA) where: Base-Base interactions energy: -625.747 where: short stacking energy: -276.426 Base-Backbone interact. energy: -0.555 local terms energy: -310.281918 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -852.811689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.811689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.697394 (E_RNA) where: Base-Base interactions energy: -567.406 where: short stacking energy: -256.405 Base-Backbone interact. energy: -2.391 local terms energy: -283.900579 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -795.755197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.755197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.043030 (E_RNA) where: Base-Base interactions energy: -528.353 where: short stacking energy: -224.435 Base-Backbone interact. energy: 2.847 local terms energy: -271.537338 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -690.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.281989 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -198.996 Base-Backbone interact. energy: 0.628 local terms energy: -242.595567 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1240.977075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.977075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.602822 (E_RNA) where: Base-Base interactions energy: -848.198 where: short stacking energy: -349.890 Base-Backbone interact. energy: -0.646 local terms energy: -392.758968 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1212.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.421383 (E_RNA) where: Base-Base interactions energy: -842.362 where: short stacking energy: -355.984 Base-Backbone interact. energy: -2.128 local terms energy: -368.931492 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -112.735 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1174.774831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.774831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.261794 (E_RNA) where: Base-Base interactions energy: -811.215 where: short stacking energy: -355.792 Base-Backbone interact. energy: -1.757 local terms energy: -362.290778 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1059.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.170035 (E_RNA) where: Base-Base interactions energy: -723.335 where: short stacking energy: -305.743 Base-Backbone interact. energy: 2.418 local terms energy: -339.252781 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1027.889002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.889002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.433408 (E_RNA) where: Base-Base interactions energy: -701.842 where: short stacking energy: -303.739 Base-Backbone interact. energy: -3.228 local terms energy: -323.363489 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -969.021559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.021559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.458000 (E_RNA) where: Base-Base interactions energy: -657.456 where: short stacking energy: -278.236 Base-Backbone interact. energy: -2.418 local terms energy: -309.583720 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -934.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.083254 (E_RNA) where: Base-Base interactions energy: -621.189 where: short stacking energy: -265.503 Base-Backbone interact. energy: -0.333 local terms energy: -313.561160 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -910.264406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.264406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.015286 (E_RNA) where: Base-Base interactions energy: -602.525 where: short stacking energy: -259.161 Base-Backbone interact. energy: -0.758 local terms energy: -307.732139 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -790.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.164791 (E_RNA) where: Base-Base interactions energy: -542.592 where: short stacking energy: -219.046 Base-Backbone interact. energy: 3.992 local terms energy: -252.564985 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -662.224981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.224981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.817289 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -202.560 Base-Backbone interact. energy: -2.330 local terms energy: -218.959332 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1232.342279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.342279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.714047 (E_RNA) where: Base-Base interactions energy: -847.885 where: short stacking energy: -339.213 Base-Backbone interact. energy: 0.186 local terms energy: -385.015308 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -107.987 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1235.869904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.869904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.113521 (E_RNA) where: Base-Base interactions energy: -868.596 where: short stacking energy: -363.117 Base-Backbone interact. energy: 3.134 local terms energy: -370.651829 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -111.099 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1151.464159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.464159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.895420 (E_RNA) where: Base-Base interactions energy: -788.669 where: short stacking energy: -333.267 Base-Backbone interact. energy: -1.043 local terms energy: -362.183416 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -104.231 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1084.768119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.768119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.022750 (E_RNA) where: Base-Base interactions energy: -730.078 where: short stacking energy: -310.707 Base-Backbone interact. energy: -0.736 local terms energy: -354.208147 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -96.835 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1021.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.195915 (E_RNA) where: Base-Base interactions energy: -690.072 where: short stacking energy: -286.159 Base-Backbone interact. energy: -1.552 local terms energy: -330.571876 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -90.466 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -983.791929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.791929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.879533 (E_RNA) where: Base-Base interactions energy: -653.342 where: short stacking energy: -290.993 Base-Backbone interact. energy: -1.404 local terms energy: -330.133315 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -903.296679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.296679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.968198 (E_RNA) where: Base-Base interactions energy: -602.444 where: short stacking energy: -247.995 Base-Backbone interact. energy: 1.938 local terms energy: -303.462306 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -937.545412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.545412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.738898 (E_RNA) where: Base-Base interactions energy: -632.740 where: short stacking energy: -275.026 Base-Backbone interact. energy: 0.217 local terms energy: -306.215883 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -87.014 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -754.786856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.786856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.781663 (E_RNA) where: Base-Base interactions energy: -490.054 where: short stacking energy: -195.821 Base-Backbone interact. energy: -0.777 local terms energy: -266.950556 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -656.568103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.902559 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -173.722 Base-Backbone interact. energy: -1.758 local terms energy: -242.101316 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1231.257758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.257758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.806731 (E_RNA) where: Base-Base interactions energy: -837.821 where: short stacking energy: -355.505 Base-Backbone interact. energy: -0.506 local terms energy: -393.480029 where: bonds (distance) C4'-P energy: -78.833 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -106.825 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1224.071027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.071027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.635509 (E_RNA) where: Base-Base interactions energy: -847.789 where: short stacking energy: -364.736 Base-Backbone interact. energy: -1.820 local terms energy: -375.026503 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -107.796 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1166.431338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.431338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.948278 (E_RNA) where: Base-Base interactions energy: -806.116 where: short stacking energy: -348.990 Base-Backbone interact. energy: 0.226 local terms energy: -361.058792 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -80.265 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -107.378 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1104.213143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.213143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.706744 (E_RNA) where: Base-Base interactions energy: -745.347 where: short stacking energy: -330.426 Base-Backbone interact. energy: -0.158 local terms energy: -359.201672 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -105.371 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1002.952102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.215406 (E_RNA) where: Base-Base interactions energy: -677.446 where: short stacking energy: -295.359 Base-Backbone interact. energy: -1.673 local terms energy: -324.096452 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -969.632080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.632080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.376042 (E_RNA) where: Base-Base interactions energy: -650.446 where: short stacking energy: -278.756 Base-Backbone interact. energy: -1.408 local terms energy: -320.521655 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -76.017 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -899.523034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.523034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.360861 (E_RNA) where: Base-Base interactions energy: -600.699 where: short stacking energy: -261.328 Base-Backbone interact. energy: -0.680 local terms energy: -298.982167 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -910.619918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.619918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.688775 (E_RNA) where: Base-Base interactions energy: -615.607 where: short stacking energy: -273.889 Base-Backbone interact. energy: -1.676 local terms energy: -294.406379 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -811.112796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.112796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.772913 (E_RNA) where: Base-Base interactions energy: -556.959 where: short stacking energy: -235.198 Base-Backbone interact. energy: 1.864 local terms energy: -258.677895 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -686.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.376650 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -195.914 Base-Backbone interact. energy: -1.682 local terms energy: -227.036736 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1235.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.872953 (E_RNA) where: Base-Base interactions energy: -860.734 where: short stacking energy: -358.426 Base-Backbone interact. energy: -2.474 local terms energy: -372.665201 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -102.358 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1226.073085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.073085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.458972 (E_RNA) where: Base-Base interactions energy: -851.471 where: short stacking energy: -366.280 Base-Backbone interact. energy: -1.407 local terms energy: -374.580315 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1149.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.207423 (E_RNA) where: Base-Base interactions energy: -794.089 where: short stacking energy: -342.465 Base-Backbone interact. energy: -2.191 local terms energy: -352.928080 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -102.448 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1094.736767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.549163 (E_RNA) where: Base-Base interactions energy: -744.216 where: short stacking energy: -323.135 Base-Backbone interact. energy: -0.997 local terms energy: -350.335921 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -964.901985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.901985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.914326 (E_RNA) where: Base-Base interactions energy: -653.575 where: short stacking energy: -293.017 Base-Backbone interact. energy: -1.657 local terms energy: -310.682231 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -986.139107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.139107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.028779 (E_RNA) where: Base-Base interactions energy: -666.729 where: short stacking energy: -285.934 Base-Backbone interact. energy: 0.091 local terms energy: -320.390745 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -955.299271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.299271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.327389 (E_RNA) where: Base-Base interactions energy: -653.774 where: short stacking energy: -279.444 Base-Backbone interact. energy: -2.184 local terms energy: -300.370069 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -899.218834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.218834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.266968 (E_RNA) where: Base-Base interactions energy: -597.300 where: short stacking energy: -245.809 Base-Backbone interact. energy: 0.879 local terms energy: -303.846542 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -758.741189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.741189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.710836 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -208.993 Base-Backbone interact. energy: 3.508 local terms energy: -261.035023 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -653.193602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.193602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.525643 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -172.895 Base-Backbone interact. energy: -2.317 local terms energy: -243.369240 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1237.313560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.313560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.708920 (E_RNA) where: Base-Base interactions energy: -851.037 where: short stacking energy: -358.692 Base-Backbone interact. energy: -0.094 local terms energy: -386.577204 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -112.936 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1239.286524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.286524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.008878 (E_RNA) where: Base-Base interactions energy: -855.703 where: short stacking energy: -359.536 Base-Backbone interact. energy: -0.461 local terms energy: -383.844858 where: bonds (distance) C4'-P energy: -76.100 bonds (distance) P-C4' energy: -74.080 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -108.397 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1117.077820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.077820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.744007 (E_RNA) where: Base-Base interactions energy: -761.366 where: short stacking energy: -329.077 Base-Backbone interact. energy: -2.413 local terms energy: -353.965851 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -100.112 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1071.303468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.303468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.643759 (E_RNA) where: Base-Base interactions energy: -722.131 where: short stacking energy: -308.000 Base-Backbone interact. energy: 0.243 local terms energy: -349.755291 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -952.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.040358 (E_RNA) where: Base-Base interactions energy: -638.229 where: short stacking energy: -289.802 Base-Backbone interact. energy: 0.638 local terms energy: -315.449506 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1001.120127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.120127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.438937 (E_RNA) where: Base-Base interactions energy: -675.318 where: short stacking energy: -300.978 Base-Backbone interact. energy: 0.497 local terms energy: -326.617434 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -930.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.610478 (E_RNA) where: Base-Base interactions energy: -619.333 where: short stacking energy: -271.983 Base-Backbone interact. energy: -0.286 local terms energy: -312.992374 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -900.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.674361 (E_RNA) where: Base-Base interactions energy: -591.739 where: short stacking energy: -252.450 Base-Backbone interact. energy: 0.991 local terms energy: -311.926984 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -760.973276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.973276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.108291 (E_RNA) where: Base-Base interactions energy: -494.422 where: short stacking energy: -217.183 Base-Backbone interact. energy: -4.689 local terms energy: -262.996812 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -709.566032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.973217 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -197.398 Base-Backbone interact. energy: -2.180 local terms energy: -253.580556 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1244.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.343063 (E_RNA) where: Base-Base interactions energy: -874.870 where: short stacking energy: -379.220 Base-Backbone interact. energy: -1.225 local terms energy: -368.247603 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -51.415 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1209.248738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.248738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.419230 (E_RNA) where: Base-Base interactions energy: -828.690 where: short stacking energy: -348.489 Base-Backbone interact. energy: -0.601 local terms energy: -380.127959 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1120.398275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.398275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.427215 (E_RNA) where: Base-Base interactions energy: -773.379 where: short stacking energy: -332.756 Base-Backbone interact. energy: -0.654 local terms energy: -347.394264 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1087.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.249678 (E_RNA) where: Base-Base interactions energy: -745.495 where: short stacking energy: -324.521 Base-Backbone interact. energy: -1.537 local terms energy: -340.218084 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1010.980905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.980905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.953901 (E_RNA) where: Base-Base interactions energy: -700.931 where: short stacking energy: -295.709 Base-Backbone interact. energy: -0.316 local terms energy: -310.707365 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -953.279820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.279820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.868900 (E_RNA) where: Base-Base interactions energy: -641.809 where: short stacking energy: -274.346 Base-Backbone interact. energy: -1.240 local terms energy: -310.819228 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -931.464599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.464599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.976430 (E_RNA) where: Base-Base interactions energy: -633.670 where: short stacking energy: -278.959 Base-Backbone interact. energy: -0.141 local terms energy: -298.165838 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -899.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.813657 (E_RNA) where: Base-Base interactions energy: -606.110 where: short stacking energy: -275.176 Base-Backbone interact. energy: -0.656 local terms energy: -294.047403 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -693.971714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.971714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.605584 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -200.798 Base-Backbone interact. energy: -0.734 local terms energy: -244.658391 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -693.838575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.838575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004627 (E_RNA) where: Base-Base interactions energy: -450.674 where: short stacking energy: -207.260 Base-Backbone interact. energy: -1.665 local terms energy: -242.665523 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1236.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.134089 (E_RNA) where: Base-Base interactions energy: -859.247 where: short stacking energy: -357.135 Base-Backbone interact. energy: 0.072 local terms energy: -379.959471 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1202.021873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.021873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.230848 (E_RNA) where: Base-Base interactions energy: -827.503 where: short stacking energy: -350.361 Base-Backbone interact. energy: -1.374 local terms energy: -373.354403 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -106.174 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1131.671596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.349401 (E_RNA) where: Base-Base interactions energy: -778.640 where: short stacking energy: -332.111 Base-Backbone interact. energy: -1.643 local terms energy: -352.066376 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -97.297 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1041.271019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.271019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.612955 (E_RNA) where: Base-Base interactions energy: -686.716 where: short stacking energy: -295.729 Base-Backbone interact. energy: -2.378 local terms energy: -352.518989 where: bonds (distance) C4'-P energy: -71.214 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -56.375 tors. eta vs tors. theta energy: -88.491 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1029.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.265026 (E_RNA) where: Base-Base interactions energy: -719.695 where: short stacking energy: -312.887 Base-Backbone interact. energy: -1.580 local terms energy: -308.990760 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -96.615 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -971.070656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.070656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.307505 (E_RNA) where: Base-Base interactions energy: -654.010 where: short stacking energy: -263.424 Base-Backbone interact. energy: -2.865 local terms energy: -314.432101 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -927.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.410175 (E_RNA) where: Base-Base interactions energy: -617.118 where: short stacking energy: -282.079 Base-Backbone interact. energy: -0.751 local terms energy: -310.541022 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -899.108825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.108825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.696384 (E_RNA) where: Base-Base interactions energy: -601.631 where: short stacking energy: -269.706 Base-Backbone interact. energy: -0.657 local terms energy: -298.407957 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -677.793734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.793734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.889562 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.804 local terms energy: -262.120126 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -670.377136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.139157 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -189.411 Base-Backbone interact. energy: 0.518 local terms energy: -245.506006 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1225.851159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.851159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.106690 (E_RNA) where: Base-Base interactions energy: -841.970 where: short stacking energy: -356.940 Base-Backbone interact. energy: -1.126 local terms energy: -383.010749 where: bonds (distance) C4'-P energy: -66.424 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -113.404 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1219.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.173924 (E_RNA) where: Base-Base interactions energy: -836.054 where: short stacking energy: -339.204 Base-Backbone interact. energy: -0.897 local terms energy: -383.222809 where: bonds (distance) C4'-P energy: -66.706 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -116.309 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1103.708105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.708105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.987131 (E_RNA) where: Base-Base interactions energy: -753.252 where: short stacking energy: -329.562 Base-Backbone interact. energy: -0.831 local terms energy: -349.903663 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -100.142 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1021.083872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.636519 (E_RNA) where: Base-Base interactions energy: -700.599 where: short stacking energy: -320.173 Base-Backbone interact. energy: 0.358 local terms energy: -321.394821 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1035.938596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.290483 (E_RNA) where: Base-Base interactions energy: -705.246 where: short stacking energy: -305.288 Base-Backbone interact. energy: -1.075 local terms energy: -329.969429 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -962.463332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.463332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.157984 (E_RNA) where: Base-Base interactions energy: -644.853 where: short stacking energy: -275.007 Base-Backbone interact. energy: -0.504 local terms energy: -317.801307 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -82.843 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -942.379095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.379095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.021011 (E_RNA) where: Base-Base interactions energy: -619.645 where: short stacking energy: -266.311 Base-Backbone interact. energy: -0.570 local terms energy: -322.806213 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -82.527 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -877.012002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.012002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.856085 (E_RNA) where: Base-Base interactions energy: -618.672 where: short stacking energy: -269.355 Base-Backbone interact. energy: 0.446 local terms energy: -259.630328 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -718.146251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.146251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.049636 (E_RNA) where: Base-Base interactions energy: -467.147 where: short stacking energy: -202.829 Base-Backbone interact. energy: 1.317 local terms energy: -253.219209 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -665.812013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.812013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.786601 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -188.755 Base-Backbone interact. energy: 1.446 local terms energy: -225.547847 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1248.662253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.662253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.914450 (E_RNA) where: Base-Base interactions energy: -842.009 where: short stacking energy: -358.364 Base-Backbone interact. energy: -0.838 local terms energy: -406.067802 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -86.055 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -114.647 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1207.409989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.409989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.877899 (E_RNA) where: Base-Base interactions energy: -818.471 where: short stacking energy: -354.866 Base-Backbone interact. energy: -1.444 local terms energy: -387.963125 where: bonds (distance) C4'-P energy: -67.805 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -113.739 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1112.587795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.587795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.154425 (E_RNA) where: Base-Base interactions energy: -744.642 where: short stacking energy: -328.597 Base-Backbone interact. energy: 0.230 local terms energy: -368.742249 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1062.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.026078 (E_RNA) where: Base-Base interactions energy: -731.895 where: short stacking energy: -309.610 Base-Backbone interact. energy: -1.988 local terms energy: -329.142927 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -90.706 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -994.224511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.224511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.713684 (E_RNA) where: Base-Base interactions energy: -670.451 where: short stacking energy: -296.940 Base-Backbone interact. energy: -1.346 local terms energy: -323.917197 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -88.177 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -915.289580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.289580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.709563 (E_RNA) where: Base-Base interactions energy: -609.713 where: short stacking energy: -250.114 Base-Backbone interact. energy: -2.204 local terms energy: -303.791790 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -912.531688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.531688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.865850 (E_RNA) where: Base-Base interactions energy: -605.461 where: short stacking energy: -256.093 Base-Backbone interact. energy: -1.656 local terms energy: -305.749063 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -829.525682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.525682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.312061 (E_RNA) where: Base-Base interactions energy: -552.656 where: short stacking energy: -224.506 Base-Backbone interact. energy: -1.862 local terms energy: -276.793713 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -744.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.544058 (E_RNA) where: Base-Base interactions energy: -489.463 where: short stacking energy: -204.044 Base-Backbone interact. energy: -1.175 local terms energy: -254.906064 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -694.965793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.965793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.858652 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -201.683 Base-Backbone interact. energy: -1.692 local terms energy: -250.535060 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1230.714154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.714154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.084237 (E_RNA) where: Base-Base interactions energy: -846.501 where: short stacking energy: -365.107 Base-Backbone interact. energy: -1.598 local terms energy: -382.985433 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -86.728 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -104.719 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1220.529062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.529062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.813292 (E_RNA) where: Base-Base interactions energy: -848.094 where: short stacking energy: -335.509 Base-Backbone interact. energy: -0.858 local terms energy: -372.861318 where: bonds (distance) C4'-P energy: -65.800 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -111.849 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1104.578056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.578056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.880759 (E_RNA) where: Base-Base interactions energy: -743.074 where: short stacking energy: -322.874 Base-Backbone interact. energy: -2.162 local terms energy: -359.644634 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1052.879334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.879334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.525627 (E_RNA) where: Base-Base interactions energy: -699.232 where: short stacking energy: -305.593 Base-Backbone interact. energy: -1.312 local terms energy: -352.981877 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -80.666 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -92.007 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1023.303114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.303114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.253981 (E_RNA) where: Base-Base interactions energy: -687.734 where: short stacking energy: -307.851 Base-Backbone interact. energy: -0.377 local terms energy: -336.143875 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -912.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.417830 (E_RNA) where: Base-Base interactions energy: -609.309 where: short stacking energy: -261.787 Base-Backbone interact. energy: -2.309 local terms energy: -301.799414 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -945.961403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.961403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.352243 (E_RNA) where: Base-Base interactions energy: -628.052 where: short stacking energy: -269.411 Base-Backbone interact. energy: -1.465 local terms energy: -316.834727 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -812.092791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.092791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.881632 (E_RNA) where: Base-Base interactions energy: -534.041 where: short stacking energy: -252.013 Base-Backbone interact. energy: -0.853 local terms energy: -278.987704 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -76.220 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -740.260895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.260895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.409879 (E_RNA) where: Base-Base interactions energy: -473.684 where: short stacking energy: -218.460 Base-Backbone interact. energy: 2.540 local terms energy: -270.265821 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -673.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.904261 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -189.324 Base-Backbone interact. energy: -0.920 local terms energy: -241.345187 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1227.576182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.576182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.950730 (E_RNA) where: Base-Base interactions energy: -849.397 where: short stacking energy: -355.897 Base-Backbone interact. energy: -2.015 local terms energy: -376.538445 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -112.094 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1203.448182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.448182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.970270 (E_RNA) where: Base-Base interactions energy: -819.958 where: short stacking energy: -346.005 Base-Backbone interact. energy: -1.107 local terms energy: -382.905278 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -114.290 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1130.009454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.294083 (E_RNA) where: Base-Base interactions energy: -766.530 where: short stacking energy: -340.049 Base-Backbone interact. energy: -1.186 local terms energy: -362.577856 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -101.271 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1079.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.979114 (E_RNA) where: Base-Base interactions energy: -724.487 where: short stacking energy: -315.937 Base-Backbone interact. energy: -0.938 local terms energy: -354.554098 where: bonds (distance) C4'-P energy: -74.332 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -996.035281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.035281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.458458 (E_RNA) where: Base-Base interactions energy: -664.400 where: short stacking energy: -282.086 Base-Backbone interact. energy: 0.808 local terms energy: -333.866201 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -85.329 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -965.647421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.647421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.117146 (E_RNA) where: Base-Base interactions energy: -668.600 where: short stacking energy: -275.111 Base-Backbone interact. energy: 1.570 local terms energy: -299.086887 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -907.036040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.036040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.042250 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -265.783 Base-Backbone interact. energy: -0.897 local terms energy: -320.283923 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -74.043 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -832.454733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.454733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.512503 (E_RNA) where: Base-Base interactions energy: -536.658 where: short stacking energy: -240.988 Base-Backbone interact. energy: 1.560 local terms energy: -299.414486 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -693.072161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.072161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.764711 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -190.933 Base-Backbone interact. energy: -3.548 local terms energy: -258.882482 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -690.769306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.769306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.813402 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -221.657 Base-Backbone interact. energy: -0.387 local terms energy: -245.108550 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1227.853665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.266238 (E_RNA) where: Base-Base interactions energy: -851.537 where: short stacking energy: -354.029 Base-Backbone interact. energy: 1.168 local terms energy: -377.897644 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -105.774 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1209.988667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.988667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.323177 (E_RNA) where: Base-Base interactions energy: -845.176 where: short stacking energy: -329.256 Base-Backbone interact. energy: -0.972 local terms energy: -364.175206 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -82.115 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1112.657014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.657014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.811041 (E_RNA) where: Base-Base interactions energy: -750.855 where: short stacking energy: -326.362 Base-Backbone interact. energy: -0.713 local terms energy: -361.242918 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -105.196 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1090.306746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.306746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.696834 (E_RNA) where: Base-Base interactions energy: -743.864 where: short stacking energy: -325.676 Base-Backbone interact. energy: -0.227 local terms energy: -346.606095 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1024.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.307991 (E_RNA) where: Base-Base interactions energy: -670.421 where: short stacking energy: -303.396 Base-Backbone interact. energy: 0.096 local terms energy: -354.982757 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -97.648 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -980.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.991564 (E_RNA) where: Base-Base interactions energy: -654.447 where: short stacking energy: -278.719 Base-Backbone interact. energy: -1.488 local terms energy: -325.057045 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -876.904152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.904152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.524726 (E_RNA) where: Base-Base interactions energy: -580.902 where: short stacking energy: -258.469 Base-Backbone interact. energy: -0.797 local terms energy: -295.825933 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -807.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.675602 (E_RNA) where: Base-Base interactions energy: -530.142 where: short stacking energy: -227.261 Base-Backbone interact. energy: -1.457 local terms energy: -277.076565 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -739.805239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.458185 (E_RNA) where: Base-Base interactions energy: -477.056 where: short stacking energy: -242.982 Base-Backbone interact. energy: 1.022 local terms energy: -266.423789 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -666.290675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.290675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410054 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -194.038 Base-Backbone interact. energy: 1.924 local terms energy: -246.766598 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1236.637713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.637713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.918677 (E_RNA) where: Base-Base interactions energy: -853.677 where: short stacking energy: -364.933 Base-Backbone interact. energy: -1.699 local terms energy: -381.542872 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -114.789 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1161.448050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.448050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.725699 (E_RNA) where: Base-Base interactions energy: -804.740 where: short stacking energy: -345.155 Base-Backbone interact. energy: -0.858 local terms energy: -356.128360 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -97.391 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1174.699163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.699163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.438117 (E_RNA) where: Base-Base interactions energy: -811.535 where: short stacking energy: -331.811 Base-Backbone interact. energy: -1.881 local terms energy: -362.021746 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -108.212 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1073.240487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.240487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.019266 (E_RNA) where: Base-Base interactions energy: -731.533 where: short stacking energy: -304.815 Base-Backbone interact. energy: -1.891 local terms energy: -340.595283 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1053.749940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.749940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.175139 (E_RNA) where: Base-Base interactions energy: -712.322 where: short stacking energy: -320.935 Base-Backbone interact. energy: -1.177 local terms energy: -341.676054 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -943.245434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.245434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.639754 (E_RNA) where: Base-Base interactions energy: -638.631 where: short stacking energy: -278.715 Base-Backbone interact. energy: -0.854 local terms energy: -305.155267 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -909.928252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.928252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.583343 (E_RNA) where: Base-Base interactions energy: -601.074 where: short stacking energy: -288.083 Base-Backbone interact. energy: 0.150 local terms energy: -309.659271 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -828.083454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.083454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.500039 (E_RNA) where: Base-Base interactions energy: -541.953 where: short stacking energy: -233.278 Base-Backbone interact. energy: -1.225 local terms energy: -289.322514 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -718.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.410602 (E_RNA) where: Base-Base interactions energy: -461.779 where: short stacking energy: -207.040 Base-Backbone interact. energy: -1.683 local terms energy: -254.948307 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -674.697285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.697285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.170915 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -190.373 Base-Backbone interact. energy: 0.017 local terms energy: -254.685606 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1236.578653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.578653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.068517 (E_RNA) where: Base-Base interactions energy: -870.218 where: short stacking energy: -375.258 Base-Backbone interact. energy: -2.179 local terms energy: -364.671625 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1150.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.214815 (E_RNA) where: Base-Base interactions energy: -779.647 where: short stacking energy: -316.806 Base-Backbone interact. energy: -2.101 local terms energy: -370.466377 where: bonds (distance) C4'-P energy: -80.237 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -69.003 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -93.599 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1182.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.038305 (E_RNA) where: Base-Base interactions energy: -821.786 where: short stacking energy: -337.167 Base-Backbone interact. energy: -2.414 local terms energy: -359.837887 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1057.024129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.024129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.432042 (E_RNA) where: Base-Base interactions energy: -700.114 where: short stacking energy: -316.987 Base-Backbone interact. energy: 0.761 local terms energy: -358.079240 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -98.406 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1035.199302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.199302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.918709 (E_RNA) where: Base-Base interactions energy: -687.742 where: short stacking energy: -306.164 Base-Backbone interact. energy: -1.230 local terms energy: -346.946243 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -941.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.756723 (E_RNA) where: Base-Base interactions energy: -639.006 where: short stacking energy: -268.922 Base-Backbone interact. energy: -0.033 local terms energy: -302.718206 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -887.850034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.850034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.055457 (E_RNA) where: Base-Base interactions energy: -579.947 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.120 local terms energy: -308.988758 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -69.816 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -812.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.324807 (E_RNA) where: Base-Base interactions energy: -525.567 where: short stacking energy: -228.423 Base-Backbone interact. energy: -2.101 local terms energy: -285.656541 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -689.744049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.744049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.025837 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -204.264 Base-Backbone interact. energy: -1.099 local terms energy: -243.056888 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -674.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.476905 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -187.881 Base-Backbone interact. energy: -0.568 local terms energy: -242.432129 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1222.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.227810 (E_RNA) where: Base-Base interactions energy: -832.241 where: short stacking energy: -355.841 Base-Backbone interact. energy: -0.310 local terms energy: -390.676738 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -111.964 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1210.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.921365 (E_RNA) where: Base-Base interactions energy: -837.426 where: short stacking energy: -358.301 Base-Backbone interact. energy: -0.497 local terms energy: -372.998731 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -107.022 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1139.371532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.371532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.833404 (E_RNA) where: Base-Base interactions energy: -760.041 where: short stacking energy: -325.271 Base-Backbone interact. energy: -1.341 local terms energy: -378.451497 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -82.829 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -92.787 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1066.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.084975 (E_RNA) where: Base-Base interactions energy: -711.400 where: short stacking energy: -320.962 Base-Backbone interact. energy: -0.252 local terms energy: -355.433388 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1034.429969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.429969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.061260 (E_RNA) where: Base-Base interactions energy: -706.127 where: short stacking energy: -293.635 Base-Backbone interact. energy: -1.422 local terms energy: -327.512785 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -976.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.819655 (E_RNA) where: Base-Base interactions energy: -655.908 where: short stacking energy: -292.872 Base-Backbone interact. energy: -1.122 local terms energy: -319.790429 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -94.594 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -911.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.730654 (E_RNA) where: Base-Base interactions energy: -609.026 where: short stacking energy: -273.346 Base-Backbone interact. energy: -1.006 local terms energy: -302.697989 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -78.056 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -798.254847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.254847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.179693 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -225.327 Base-Backbone interact. energy: 3.947 local terms energy: -263.645563 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -678.760273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.644469 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -190.218 Base-Backbone interact. energy: -3.593 local terms energy: -244.907408 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -693.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.751493 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -207.673 Base-Backbone interact. energy: -0.797 local terms energy: -260.420740 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1227.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.526290 (E_RNA) where: Base-Base interactions energy: -851.587 where: short stacking energy: -351.281 Base-Backbone interact. energy: -1.263 local terms energy: -374.676807 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -67.404 flat angles C4'-P-C4' energy: -82.676 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -110.182 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1235.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.714931 (E_RNA) where: Base-Base interactions energy: -832.795 where: short stacking energy: -363.932 Base-Backbone interact. energy: -0.131 local terms energy: -402.788223 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1145.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.531065 (E_RNA) where: Base-Base interactions energy: -779.766 where: short stacking energy: -327.833 Base-Backbone interact. energy: 0.924 local terms energy: -366.688905 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -80.129 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -104.196 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1016.279383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.279383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.195655 (E_RNA) where: Base-Base interactions energy: -691.013 where: short stacking energy: -299.396 Base-Backbone interact. energy: -0.824 local terms energy: -325.358673 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1009.950412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.950412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.302858 (E_RNA) where: Base-Base interactions energy: -673.769 where: short stacking energy: -310.544 Base-Backbone interact. energy: -0.356 local terms energy: -336.177452 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -89.627 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1003.381134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.381134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.588924 (E_RNA) where: Base-Base interactions energy: -685.101 where: short stacking energy: -290.390 Base-Backbone interact. energy: -1.897 local terms energy: -317.591090 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -85.398 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -898.247705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.247705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.789120 (E_RNA) where: Base-Base interactions energy: -602.363 where: short stacking energy: -250.722 Base-Backbone interact. energy: 1.968 local terms energy: -298.393590 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -855.959224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.345586 (E_RNA) where: Base-Base interactions energy: -578.013 where: short stacking energy: -255.424 Base-Backbone interact. energy: 0.979 local terms energy: -280.311800 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -694.856821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.856821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.653984 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.024 local terms energy: -263.611562 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -671.454701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.454701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.668257 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.389 Base-Backbone interact. energy: 1.129 local terms energy: -248.716098 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1221.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.034274 (E_RNA) where: Base-Base interactions energy: -845.819 where: short stacking energy: -362.716 Base-Backbone interact. energy: -0.462 local terms energy: -375.753755 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -79.209 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -107.735 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1209.716073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.716073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.815780 (E_RNA) where: Base-Base interactions energy: -824.688 where: short stacking energy: -359.179 Base-Backbone interact. energy: -0.260 local terms energy: -384.867864 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -110.821 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1143.549212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.549212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.016178 (E_RNA) where: Base-Base interactions energy: -786.210 where: short stacking energy: -323.031 Base-Backbone interact. energy: -1.942 local terms energy: -355.864094 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -100.205 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1007.505279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.505279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.845065 (E_RNA) where: Base-Base interactions energy: -680.984 where: short stacking energy: -295.634 Base-Backbone interact. energy: 0.334 local terms energy: -328.194897 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -68.750 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -95.038 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -983.377690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.377690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.874964 (E_RNA) where: Base-Base interactions energy: -669.566 where: short stacking energy: -292.137 Base-Backbone interact. energy: -0.689 local terms energy: -313.619910 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -82.213 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -973.250492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.250492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.953866 (E_RNA) where: Base-Base interactions energy: -653.987 where: short stacking energy: -276.068 Base-Backbone interact. energy: -1.308 local terms energy: -318.658516 where: bonds (distance) C4'-P energy: -64.906 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -942.355729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.355729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.972578 (E_RNA) where: Base-Base interactions energy: -616.595 where: short stacking energy: -293.493 Base-Backbone interact. energy: -0.621 local terms energy: -325.756585 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -91.120 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -890.634638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.634638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.293260 (E_RNA) where: Base-Base interactions energy: -568.796 where: short stacking energy: -237.369 Base-Backbone interact. energy: 2.961 local terms energy: -325.458997 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -717.928674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.928674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.853943 (E_RNA) where: Base-Base interactions energy: -458.297 where: short stacking energy: -200.243 Base-Backbone interact. energy: 1.150 local terms energy: -261.706656 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -682.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.265080 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -191.455 Base-Backbone interact. energy: 0.064 local terms energy: -232.453013 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1209.402543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.402543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.386301 (E_RNA) where: Base-Base interactions energy: -819.728 where: short stacking energy: -344.869 Base-Backbone interact. energy: -1.135 local terms energy: -389.523248 where: bonds (distance) C4'-P energy: -78.503 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -105.869 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1193.545847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.545847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.092727 (E_RNA) where: Base-Base interactions energy: -817.916 where: short stacking energy: -348.253 Base-Backbone interact. energy: -2.945 local terms energy: -373.231596 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -109.192 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1118.831030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.831030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.350250 (E_RNA) where: Base-Base interactions energy: -762.999 where: short stacking energy: -301.188 Base-Backbone interact. energy: -2.635 local terms energy: -353.716543 where: bonds (distance) C4'-P energy: -80.210 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -90.054 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1009.764641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.764641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.346500 (E_RNA) where: Base-Base interactions energy: -665.846 where: short stacking energy: -300.305 Base-Backbone interact. energy: -1.088 local terms energy: -343.412756 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -67.533 flat angles C4'-P-C4' energy: -68.579 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -996.990371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.990371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.416429 (E_RNA) where: Base-Base interactions energy: -664.071 where: short stacking energy: -291.402 Base-Backbone interact. energy: 2.461 local terms energy: -335.806679 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -985.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.273044 (E_RNA) where: Base-Base interactions energy: -662.878 where: short stacking energy: -265.974 Base-Backbone interact. energy: -1.455 local terms energy: -321.940484 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -910.158767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.158767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.034235 (E_RNA) where: Base-Base interactions energy: -599.268 where: short stacking energy: -237.154 Base-Backbone interact. energy: -0.091 local terms energy: -311.675626 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -854.570382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.570382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.245680 (E_RNA) where: Base-Base interactions energy: -584.777 where: short stacking energy: -248.564 Base-Backbone interact. energy: 1.525 local terms energy: -271.993771 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -717.090806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.090806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.304869 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -182.058 Base-Backbone interact. energy: -2.062 local terms energy: -259.144456 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -655.366755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.366755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.162668 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -179.014 Base-Backbone interact. energy: -1.283 local terms energy: -247.896591 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1225.589987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.589987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.151490 (E_RNA) where: Base-Base interactions energy: -826.452 where: short stacking energy: -352.607 Base-Backbone interact. energy: -2.002 local terms energy: -397.697929 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1209.585148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.585148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.867412 (E_RNA) where: Base-Base interactions energy: -817.533 where: short stacking energy: -343.855 Base-Backbone interact. energy: -1.068 local terms energy: -391.266378 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -80.516 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -116.842 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1109.722603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.722603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.378597 (E_RNA) where: Base-Base interactions energy: -762.613 where: short stacking energy: -317.499 Base-Backbone interact. energy: -0.424 local terms energy: -347.342070 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -88.751 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1019.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.556033 (E_RNA) where: Base-Base interactions energy: -680.468 where: short stacking energy: -304.041 Base-Backbone interact. energy: 1.882 local terms energy: -340.970396 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -81.609 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1004.343585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.343585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.945870 (E_RNA) where: Base-Base interactions energy: -665.098 where: short stacking energy: -294.987 Base-Backbone interact. energy: 3.809 local terms energy: -343.656949 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -974.044942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.044942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.652253 (E_RNA) where: Base-Base interactions energy: -663.561 where: short stacking energy: -287.885 Base-Backbone interact. energy: -1.339 local terms energy: -309.751819 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -901.865871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.865871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.873653 (E_RNA) where: Base-Base interactions energy: -624.260 where: short stacking energy: -271.978 Base-Backbone interact. energy: -0.834 local terms energy: -277.779053 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -834.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.607312 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.967 local terms energy: -275.795899 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -697.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508813 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -179.526 Base-Backbone interact. energy: -2.913 local terms energy: -258.192971 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -685.533062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.533062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.997692 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -195.101 Base-Backbone interact. energy: 2.429 local terms energy: -249.000375 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1255.351678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.351678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.543757 (E_RNA) where: Base-Base interactions energy: -864.409 where: short stacking energy: -369.424 Base-Backbone interact. energy: -1.475 local terms energy: -389.659820 where: bonds (distance) C4'-P energy: -70.217 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -81.069 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -118.978 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1199.871559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.722282 (E_RNA) where: Base-Base interactions energy: -834.261 where: short stacking energy: -361.218 Base-Backbone interact. energy: -0.617 local terms energy: -365.843906 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -104.565 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1135.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.567826 (E_RNA) where: Base-Base interactions energy: -790.473 where: short stacking energy: -336.223 Base-Backbone interact. energy: -2.134 local terms energy: -343.960488 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1022.894795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.894795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.274957 (E_RNA) where: Base-Base interactions energy: -685.370 where: short stacking energy: -314.194 Base-Backbone interact. energy: -0.216 local terms energy: -337.688533 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -85.011 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -992.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.781310 (E_RNA) where: Base-Base interactions energy: -686.087 where: short stacking energy: -297.376 Base-Backbone interact. energy: 0.366 local terms energy: -308.060544 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -968.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.221647 (E_RNA) where: Base-Base interactions energy: -632.406 where: short stacking energy: -271.546 Base-Backbone interact. energy: -2.206 local terms energy: -334.609624 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -917.175401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.175401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.032744 (E_RNA) where: Base-Base interactions energy: -612.295 where: short stacking energy: -271.458 Base-Backbone interact. energy: 0.839 local terms energy: -306.577155 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -858.209869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.209869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.368350 (E_RNA) where: Base-Base interactions energy: -585.524 where: short stacking energy: -255.818 Base-Backbone interact. energy: 0.001 local terms energy: -273.844941 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -675.411453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.411453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.580822 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -191.798 Base-Backbone interact. energy: 3.889 local terms energy: -251.703565 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -686.694219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.694219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.505870 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.020 local terms energy: -253.873275 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1261.152942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.152942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.319355 (E_RNA) where: Base-Base interactions energy: -880.470 where: short stacking energy: -375.145 Base-Backbone interact. energy: -2.119 local terms energy: -378.730337 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -112.708 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1189.575798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.575798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.377242 (E_RNA) where: Base-Base interactions energy: -812.837 where: short stacking energy: -345.810 Base-Backbone interact. energy: -2.036 local terms energy: -375.504661 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -111.431 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1138.695355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.695355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.494748 (E_RNA) where: Base-Base interactions energy: -790.054 where: short stacking energy: -340.840 Base-Backbone interact. energy: 0.765 local terms energy: -350.205226 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1030.573130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.573130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.983715 (E_RNA) where: Base-Base interactions energy: -692.425 where: short stacking energy: -305.087 Base-Backbone interact. energy: -0.166 local terms energy: -338.393143 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -995.776164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.776164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.837209 (E_RNA) where: Base-Base interactions energy: -663.605 where: short stacking energy: -294.710 Base-Backbone interact. energy: 0.927 local terms energy: -334.159264 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -89.952 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -935.750322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.967773 (E_RNA) where: Base-Base interactions energy: -627.383 where: short stacking energy: -264.094 Base-Backbone interact. energy: -1.459 local terms energy: -308.125362 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -927.257442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.257442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.065199 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -277.583 Base-Backbone interact. energy: 1.574 local terms energy: -303.579896 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -820.125286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.125286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.706410 (E_RNA) where: Base-Base interactions energy: -541.475 where: short stacking energy: -231.513 Base-Backbone interact. energy: -0.096 local terms energy: -279.135043 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -691.728083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.728083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.557359 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -205.862 Base-Backbone interact. energy: -1.577 local terms energy: -252.809682 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -696.707129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.707129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.851034 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -178.573 Base-Backbone interact. energy: 3.323 local terms energy: -259.086184 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1237.472597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.675139 (E_RNA) where: Base-Base interactions energy: -849.202 where: short stacking energy: -352.220 Base-Backbone interact. energy: -2.557 local terms energy: -385.916918 where: bonds (distance) C4'-P energy: -71.987 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1206.204092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.204092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.752486 (E_RNA) where: Base-Base interactions energy: -838.250 where: short stacking energy: -336.612 Base-Backbone interact. energy: -1.645 local terms energy: -366.857576 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -108.069 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1108.190538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.190538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.644491 (E_RNA) where: Base-Base interactions energy: -771.386 where: short stacking energy: -319.185 Base-Backbone interact. energy: -0.897 local terms energy: -336.361880 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1041.645922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.645922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.085966 (E_RNA) where: Base-Base interactions energy: -704.279 where: short stacking energy: -309.765 Base-Backbone interact. energy: -0.501 local terms energy: -338.306309 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -85.831 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -972.897018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.897018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.588754 (E_RNA) where: Base-Base interactions energy: -661.305 where: short stacking energy: -296.125 Base-Backbone interact. energy: 0.894 local terms energy: -314.177345 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -986.929795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.929795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.596424 (E_RNA) where: Base-Base interactions energy: -676.785 where: short stacking energy: -310.294 Base-Backbone interact. energy: 1.083 local terms energy: -311.893801 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -853.919424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.919424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.710927 (E_RNA) where: Base-Base interactions energy: -573.795 where: short stacking energy: -252.997 Base-Backbone interact. energy: 0.154 local terms energy: -281.070538 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -866.407226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.407226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.440336 (E_RNA) where: Base-Base interactions energy: -568.804 where: short stacking energy: -248.573 Base-Backbone interact. energy: -0.446 local terms energy: -298.190067 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -696.054913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.054913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.411944 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -193.087 Base-Backbone interact. energy: -0.706 local terms energy: -242.234952 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -656.588452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.588452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.589740 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -172.573 Base-Backbone interact. energy: 3.162 local terms energy: -255.733628 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1263.950795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.950795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.110075 (E_RNA) where: Base-Base interactions energy: -873.983 where: short stacking energy: -367.846 Base-Backbone interact. energy: -1.564 local terms energy: -389.562485 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -111.059 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1198.142199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.721760 (E_RNA) where: Base-Base interactions energy: -834.299 where: short stacking energy: -369.274 Base-Backbone interact. energy: -1.451 local terms energy: -362.971746 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -109.851 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1104.547101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.547101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.846860 (E_RNA) where: Base-Base interactions energy: -746.049 where: short stacking energy: -332.918 Base-Backbone interact. energy: -0.846 local terms energy: -358.951424 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1035.014835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.014835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.512420 (E_RNA) where: Base-Base interactions energy: -725.995 where: short stacking energy: -294.850 Base-Backbone interact. energy: -0.666 local terms energy: -309.851341 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -990.537554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.537554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.041023 (E_RNA) where: Base-Base interactions energy: -660.462 where: short stacking energy: -287.760 Base-Backbone interact. energy: 0.432 local terms energy: -332.010834 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -87.886 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -954.991280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.991280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.140337 (E_RNA) where: Base-Base interactions energy: -629.178 where: short stacking energy: -271.957 Base-Backbone interact. energy: -1.628 local terms energy: -325.334149 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -85.403 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -858.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.453531 (E_RNA) where: Base-Base interactions energy: -575.739 where: short stacking energy: -249.908 Base-Backbone interact. energy: -1.034 local terms energy: -282.679909 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -837.787127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.787127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.164932 (E_RNA) where: Base-Base interactions energy: -569.605 where: short stacking energy: -252.602 Base-Backbone interact. energy: -1.219 local terms energy: -268.340868 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -669.519614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.519614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.836717 (E_RNA) where: Base-Base interactions energy: -418.871 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.852 local terms energy: -251.114506 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -667.245538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.245538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.553468 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -185.992 Base-Backbone interact. energy: 3.994 local terms energy: -244.905900 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1260.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.145596 (E_RNA) where: Base-Base interactions energy: -859.167 where: short stacking energy: -377.371 Base-Backbone interact. energy: -0.910 local terms energy: -400.069275 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -119.498 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1200.577395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.577395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.436460 (E_RNA) where: Base-Base interactions energy: -815.120 where: short stacking energy: -351.826 Base-Backbone interact. energy: -1.946 local terms energy: -384.369756 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1125.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.363027 (E_RNA) where: Base-Base interactions energy: -759.196 where: short stacking energy: -325.406 Base-Backbone interact. energy: -1.058 local terms energy: -366.108273 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -78.061 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1047.374116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.374116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.809280 (E_RNA) where: Base-Base interactions energy: -710.009 where: short stacking energy: -308.934 Base-Backbone interact. energy: -1.499 local terms energy: -336.301115 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -89.966 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1021.076719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.076719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.888609 (E_RNA) where: Base-Base interactions energy: -681.595 where: short stacking energy: -304.645 Base-Backbone interact. energy: -0.537 local terms energy: -339.756485 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -91.766 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -968.291060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.291060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.033061 (E_RNA) where: Base-Base interactions energy: -665.892 where: short stacking energy: -296.745 Base-Backbone interact. energy: -1.348 local terms energy: -301.793491 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -869.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.268157 (E_RNA) where: Base-Base interactions energy: -567.657 where: short stacking energy: -241.010 Base-Backbone interact. energy: -0.396 local terms energy: -302.215608 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -876.785978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.785978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.649669 (E_RNA) where: Base-Base interactions energy: -581.892 where: short stacking energy: -251.082 Base-Backbone interact. energy: 3.116 local terms energy: -298.874263 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -710.215331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.215331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.552877 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -196.743 Base-Backbone interact. energy: -0.093 local terms energy: -260.954680 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -661.576858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.576858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.916380 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -183.131 Base-Backbone interact. energy: 1.216 local terms energy: -244.704811 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1261.696966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.526440 (E_RNA) where: Base-Base interactions energy: -865.626 where: short stacking energy: -367.657 Base-Backbone interact. energy: -3.447 local terms energy: -393.453813 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -116.729 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1188.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.827067 (E_RNA) where: Base-Base interactions energy: -816.633 where: short stacking energy: -354.366 Base-Backbone interact. energy: -0.890 local terms energy: -371.303290 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -112.846 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1122.822083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.280854 (E_RNA) where: Base-Base interactions energy: -769.958 where: short stacking energy: -321.976 Base-Backbone interact. energy: -0.319 local terms energy: -353.003933 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -99.495 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1081.626417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.626417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.892592 (E_RNA) where: Base-Base interactions energy: -740.514 where: short stacking energy: -312.326 Base-Backbone interact. energy: 0.797 local terms energy: -342.175322 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -96.425 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1037.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.609099 (E_RNA) where: Base-Base interactions energy: -719.563 where: short stacking energy: -291.837 Base-Backbone interact. energy: -0.194 local terms energy: -318.852822 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -82.573 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -984.032126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.032126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.089160 (E_RNA) where: Base-Base interactions energy: -645.762 where: short stacking energy: -292.375 Base-Backbone interact. energy: -0.141 local terms energy: -339.186027 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -70.849 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -901.773592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.773592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.860317 (E_RNA) where: Base-Base interactions energy: -604.458 where: short stacking energy: -264.487 Base-Backbone interact. energy: -0.929 local terms energy: -297.473482 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -899.468949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.468949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.281528 (E_RNA) where: Base-Base interactions energy: -619.329 where: short stacking energy: -268.294 Base-Backbone interact. energy: -1.396 local terms energy: -280.557469 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -709.090725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.090725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.800285 (E_RNA) where: Base-Base interactions energy: -468.530 where: short stacking energy: -208.106 Base-Backbone interact. energy: 0.995 local terms energy: -243.265372 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -684.084410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.084410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.110001 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -198.703 Base-Backbone interact. energy: 5.324 local terms energy: -250.737931 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1235.615716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.615716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.082668 (E_RNA) where: Base-Base interactions energy: -841.712 where: short stacking energy: -355.803 Base-Backbone interact. energy: -0.993 local terms energy: -393.377545 where: bonds (distance) C4'-P energy: -73.693 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -117.369 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1180.168700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.168700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.562409 (E_RNA) where: Base-Base interactions energy: -806.193 where: short stacking energy: -360.057 Base-Backbone interact. energy: 2.323 local terms energy: -376.692504 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -71.950 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -106.234 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1128.035981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.035981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.505089 (E_RNA) where: Base-Base interactions energy: -781.529 where: short stacking energy: -327.286 Base-Backbone interact. energy: 4.692 local terms energy: -351.668343 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -51.841 tors. eta vs tors. theta energy: -99.427 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1007.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.505226 (E_RNA) where: Base-Base interactions energy: -669.094 where: short stacking energy: -296.882 Base-Backbone interact. energy: -1.767 local terms energy: -336.644098 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1017.253658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.253658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.884438 (E_RNA) where: Base-Base interactions energy: -684.237 where: short stacking energy: -287.110 Base-Backbone interact. energy: -2.164 local terms energy: -331.483529 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -961.403130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.403130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.790263 (E_RNA) where: Base-Base interactions energy: -660.343 where: short stacking energy: -266.844 Base-Backbone interact. energy: -0.836 local terms energy: -300.611999 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -927.424592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.424592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.104675 (E_RNA) where: Base-Base interactions energy: -620.897 where: short stacking energy: -267.347 Base-Backbone interact. energy: -0.846 local terms energy: -306.361926 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -825.016513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.016513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.010887 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -226.808 Base-Backbone interact. energy: 0.768 local terms energy: -295.056887 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -719.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.708040 (E_RNA) where: Base-Base interactions energy: -479.999 where: short stacking energy: -209.430 Base-Backbone interact. energy: 0.941 local terms energy: -241.650453 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -706.226337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.226337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.938026 (E_RNA) where: Base-Base interactions energy: -461.524 where: short stacking energy: -187.642 Base-Backbone interact. energy: -2.130 local terms energy: -243.283669 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1258.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.081797 (E_RNA) where: Base-Base interactions energy: -850.934 where: short stacking energy: -362.657 Base-Backbone interact. energy: -0.511 local terms energy: -407.637145 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -72.159 flat angles C4'-P-C4' energy: -88.648 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -118.626 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1196.704780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.704780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.108614 (E_RNA) where: Base-Base interactions energy: -817.758 where: short stacking energy: -360.386 Base-Backbone interact. energy: -0.283 local terms energy: -379.067937 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -80.037 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -114.876 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1100.980080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.980080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.861828 (E_RNA) where: Base-Base interactions energy: -744.718 where: short stacking energy: -310.918 Base-Backbone interact. energy: -0.948 local terms energy: -356.196108 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -100.740 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1032.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.216941 (E_RNA) where: Base-Base interactions energy: -698.725 where: short stacking energy: -281.685 Base-Backbone interact. energy: -1.584 local terms energy: -332.907629 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1033.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.616466 (E_RNA) where: Base-Base interactions energy: -705.523 where: short stacking energy: -303.846 Base-Backbone interact. energy: -1.312 local terms energy: -327.780979 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -86.903 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -985.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.741859 (E_RNA) where: Base-Base interactions energy: -673.574 where: short stacking energy: -288.030 Base-Backbone interact. energy: -0.842 local terms energy: -311.326600 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -916.925400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.925400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.431719 (E_RNA) where: Base-Base interactions energy: -609.978 where: short stacking energy: -258.895 Base-Backbone interact. energy: -1.205 local terms energy: -307.248240 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -738.853305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.853305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.040243 (E_RNA) where: Base-Base interactions energy: -480.682 where: short stacking energy: -214.245 Base-Backbone interact. energy: -1.525 local terms energy: -257.833146 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -767.186517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.186517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.844963 (E_RNA) where: Base-Base interactions energy: -506.865 where: short stacking energy: -231.827 Base-Backbone interact. energy: 3.144 local terms energy: -264.124338 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -667.293863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.293863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.457017 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.744 local terms energy: -235.140164 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1215.509312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.509312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.353276 (E_RNA) where: Base-Base interactions energy: -825.177 where: short stacking energy: -353.328 Base-Backbone interact. energy: -0.244 local terms energy: -390.932037 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -80.099 flat angles C4'-P-C4' energy: -79.491 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -108.144 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1236.373491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.373491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.617846 (E_RNA) where: Base-Base interactions energy: -858.271 where: short stacking energy: -361.574 Base-Backbone interact. energy: -1.790 local terms energy: -376.557145 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -116.397 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1092.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.373784 (E_RNA) where: Base-Base interactions energy: -736.531 where: short stacking energy: -312.121 Base-Backbone interact. energy: -1.241 local terms energy: -355.601603 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -73.564 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -90.859 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1069.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.354180 (E_RNA) where: Base-Base interactions energy: -734.461 where: short stacking energy: -342.488 Base-Backbone interact. energy: -1.613 local terms energy: -334.279797 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -102.170 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1063.155000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.155000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.863626 (E_RNA) where: Base-Base interactions energy: -713.240 where: short stacking energy: -309.564 Base-Backbone interact. energy: -2.123 local terms energy: -348.500596 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -62.868 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -95.334 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1024.601623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.601623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.206350 (E_RNA) where: Base-Base interactions energy: -690.966 where: short stacking energy: -290.786 Base-Backbone interact. energy: -1.001 local terms energy: -333.239142 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -919.086924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.086924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.913716 (E_RNA) where: Base-Base interactions energy: -622.780 where: short stacking energy: -264.065 Base-Backbone interact. energy: -0.404 local terms energy: -299.729808 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -756.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517461 (E_RNA) where: Base-Base interactions energy: -495.253 where: short stacking energy: -216.821 Base-Backbone interact. energy: 1.172 local terms energy: -263.436233 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -788.719704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.719704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.950317 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -220.306 Base-Backbone interact. energy: 0.194 local terms energy: -266.281866 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -658.674996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.674996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.931771 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.398 local terms energy: -261.633895 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1203.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.157664 (E_RNA) where: Base-Base interactions energy: -828.638 where: short stacking energy: -357.099 Base-Backbone interact. energy: 0.669 local terms energy: -376.188653 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -78.812 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -106.722 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1238.229523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.229523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.478897 (E_RNA) where: Base-Base interactions energy: -847.678 where: short stacking energy: -363.045 Base-Backbone interact. energy: -0.758 local terms energy: -390.042605 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -117.539 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1098.949499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.949499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.814993 (E_RNA) where: Base-Base interactions energy: -767.150 where: short stacking energy: -316.829 Base-Backbone interact. energy: -0.979 local terms energy: -331.685725 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -86.681 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1098.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.425712 (E_RNA) where: Base-Base interactions energy: -754.223 where: short stacking energy: -332.691 Base-Backbone interact. energy: -2.760 local terms energy: -342.442895 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1007.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.722572 (E_RNA) where: Base-Base interactions energy: -682.712 where: short stacking energy: -289.136 Base-Backbone interact. energy: -0.696 local terms energy: -324.314511 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -954.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.824523 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -268.214 Base-Backbone interact. energy: -2.041 local terms energy: -334.041118 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -944.178852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.178852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.731039 (E_RNA) where: Base-Base interactions energy: -640.531 where: short stacking energy: -275.794 Base-Backbone interact. energy: -3.027 local terms energy: -301.172930 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -811.332352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.332352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.506361 (E_RNA) where: Base-Base interactions energy: -530.030 where: short stacking energy: -233.021 Base-Backbone interact. energy: 0.076 local terms energy: -282.551973 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -711.696592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.088409 (E_RNA) where: Base-Base interactions energy: -468.084 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.668 local terms energy: -243.336252 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -675.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.896886 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.576 local terms energy: -252.030831 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1260.521283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.521283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.711199 (E_RNA) where: Base-Base interactions energy: -866.817 where: short stacking energy: -365.198 Base-Backbone interact. energy: 0.304 local terms energy: -394.197893 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -119.204 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1195.557985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.557985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.847786 (E_RNA) where: Base-Base interactions energy: -810.681 where: short stacking energy: -372.542 Base-Backbone interact. energy: -2.396 local terms energy: -382.770620 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -113.562 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1100.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.231222 (E_RNA) where: Base-Base interactions energy: -747.445 where: short stacking energy: -325.778 Base-Backbone interact. energy: -0.706 local terms energy: -352.080455 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -70.336 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -97.229 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1073.143129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.143129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.930628 (E_RNA) where: Base-Base interactions energy: -729.165 where: short stacking energy: -316.643 Base-Backbone interact. energy: -2.015 local terms energy: -342.750645 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -96.853 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1040.538781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.538781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.012989 (E_RNA) where: Base-Base interactions energy: -706.105 where: short stacking energy: -318.045 Base-Backbone interact. energy: 0.469 local terms energy: -335.376801 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -976.713252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.713252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.294378 (E_RNA) where: Base-Base interactions energy: -660.472 where: short stacking energy: -288.266 Base-Backbone interact. energy: -1.481 local terms energy: -315.340633 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -84.324 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -972.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.462987 (E_RNA) where: Base-Base interactions energy: -658.450 where: short stacking energy: -279.846 Base-Backbone interact. energy: 0.673 local terms energy: -315.686771 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -746.350715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.350715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.863420 (E_RNA) where: Base-Base interactions energy: -480.803 where: short stacking energy: -216.985 Base-Backbone interact. energy: -0.966 local terms energy: -265.094270 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -745.953393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.953393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.660009 (E_RNA) where: Base-Base interactions energy: -476.950 where: short stacking energy: -209.954 Base-Backbone interact. energy: -3.632 local terms energy: -267.077990 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -660.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.875325 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -176.880 Base-Backbone interact. energy: 2.225 local terms energy: -248.892512 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1246.064738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.064738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.406002 (E_RNA) where: Base-Base interactions energy: -871.900 where: short stacking energy: -366.971 Base-Backbone interact. energy: 2.749 local terms energy: -377.255727 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -72.639 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -116.059 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1190.803935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.803935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.251630 (E_RNA) where: Base-Base interactions energy: -801.685 where: short stacking energy: -349.291 Base-Backbone interact. energy: 0.181 local terms energy: -389.747737 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -71.886 flat angles C4'-P-C4' energy: -86.270 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -108.222 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1122.696734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.311914 (E_RNA) where: Base-Base interactions energy: -757.991 where: short stacking energy: -323.076 Base-Backbone interact. energy: -0.586 local terms energy: -364.735440 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -107.117 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1087.478771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.478771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.196539 (E_RNA) where: Base-Base interactions energy: -723.350 where: short stacking energy: -315.865 Base-Backbone interact. energy: -2.539 local terms energy: -362.306859 where: bonds (distance) C4'-P energy: -81.543 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1034.337449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.337449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.819489 (E_RNA) where: Base-Base interactions energy: -686.946 where: short stacking energy: -311.139 Base-Backbone interact. energy: -0.578 local terms energy: -347.295009 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -98.263 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -989.556154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.556154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.193846 (E_RNA) where: Base-Base interactions energy: -657.979 where: short stacking energy: -281.387 Base-Backbone interact. energy: -0.468 local terms energy: -331.747610 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -968.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.555945 (E_RNA) where: Base-Base interactions energy: -653.725 where: short stacking energy: -276.279 Base-Backbone interact. energy: -0.868 local terms energy: -314.963401 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -92.095 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -742.508285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.508285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.575639 (E_RNA) where: Base-Base interactions energy: -486.860 where: short stacking energy: -216.104 Base-Backbone interact. energy: -0.494 local terms energy: -256.221358 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -712.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.762772 (E_RNA) where: Base-Base interactions energy: -468.093 where: short stacking energy: -199.273 Base-Backbone interact. energy: -0.373 local terms energy: -244.295950 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -685.858258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.858258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.523474 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -198.082 Base-Backbone interact. energy: -0.301 local terms energy: -245.179710 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1245.516303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.516303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.907491 (E_RNA) where: Base-Base interactions energy: -856.824 where: short stacking energy: -363.410 Base-Backbone interact. energy: -0.988 local terms energy: -388.096215 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1172.768782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.768782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.218540 (E_RNA) where: Base-Base interactions energy: -810.082 where: short stacking energy: -356.921 Base-Backbone interact. energy: -1.632 local terms energy: -361.505295 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -106.961 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1120.884253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.884253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.407666 (E_RNA) where: Base-Base interactions energy: -764.753 where: short stacking energy: -324.491 Base-Backbone interact. energy: -1.672 local terms energy: -354.983075 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -91.983 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1066.061581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.061581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.302607 (E_RNA) where: Base-Base interactions energy: -720.760 where: short stacking energy: -316.666 Base-Backbone interact. energy: -1.109 local terms energy: -344.433414 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1020.118417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.118417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.190634 (E_RNA) where: Base-Base interactions energy: -679.889 where: short stacking energy: -313.260 Base-Backbone interact. energy: -0.610 local terms energy: -340.691744 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -940.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.447304 (E_RNA) where: Base-Base interactions energy: -611.809 where: short stacking energy: -272.477 Base-Backbone interact. energy: -1.734 local terms energy: -327.903944 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -69.920 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -946.969717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.969717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.843693 (E_RNA) where: Base-Base interactions energy: -627.606 where: short stacking energy: -278.610 Base-Backbone interact. energy: 1.139 local terms energy: -321.376770 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -727.945598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.945598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.522920 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -196.307 Base-Backbone interact. energy: -0.484 local terms energy: -258.321707 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -695.176401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.176401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.214457 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -191.851 Base-Backbone interact. energy: 3.985 local terms energy: -267.516069 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -699.309013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.309013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.554834 (E_RNA) where: Base-Base interactions energy: -454.319 where: short stacking energy: -195.177 Base-Backbone interact. energy: -2.312 local terms energy: -243.923687 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1265.248356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.248356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.370587 (E_RNA) where: Base-Base interactions energy: -875.795 where: short stacking energy: -369.620 Base-Backbone interact. energy: -0.737 local terms energy: -388.837723 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -114.245 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1194.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.586372 (E_RNA) where: Base-Base interactions energy: -809.699 where: short stacking energy: -358.384 Base-Backbone interact. energy: -1.285 local terms energy: -383.603056 where: bonds (distance) C4'-P energy: -73.256 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -120.694 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1080.097963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.097963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.928075 (E_RNA) where: Base-Base interactions energy: -754.065 where: short stacking energy: -312.134 Base-Backbone interact. energy: 0.868 local terms energy: -327.731027 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -72.388 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1046.638694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.638694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.181352 (E_RNA) where: Base-Base interactions energy: -716.993 where: short stacking energy: -291.409 Base-Backbone interact. energy: -1.163 local terms energy: -329.024972 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1037.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.016464 (E_RNA) where: Base-Base interactions energy: -700.923 where: short stacking energy: -301.358 Base-Backbone interact. energy: -0.923 local terms energy: -336.170353 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -940.395021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.395021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.200385 (E_RNA) where: Base-Base interactions energy: -636.963 where: short stacking energy: -272.069 Base-Backbone interact. energy: 1.522 local terms energy: -305.759321 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -62.710 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -935.660464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.660464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.420241 (E_RNA) where: Base-Base interactions energy: -629.244 where: short stacking energy: -257.468 Base-Backbone interact. energy: -0.329 local terms energy: -307.846694 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -755.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.924664 (E_RNA) where: Base-Base interactions energy: -480.293 where: short stacking energy: -227.510 Base-Backbone interact. energy: 0.179 local terms energy: -276.811116 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -713.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.813788 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -205.536 Base-Backbone interact. energy: -0.936 local terms energy: -269.288288 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -711.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.186751 (E_RNA) where: Base-Base interactions energy: -457.582 where: short stacking energy: -210.149 Base-Backbone interact. energy: 0.634 local terms energy: -255.238894 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1251.612461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.612461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.082821 (E_RNA) where: Base-Base interactions energy: -858.347 where: short stacking energy: -361.108 Base-Backbone interact. energy: -3.437 local terms energy: -390.299492 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -78.799 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -115.838 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1185.832678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.832678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.986063 (E_RNA) where: Base-Base interactions energy: -824.618 where: short stacking energy: -365.002 Base-Backbone interact. energy: -0.722 local terms energy: -360.646159 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -108.645 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1129.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.716179 (E_RNA) where: Base-Base interactions energy: -781.575 where: short stacking energy: -341.272 Base-Backbone interact. energy: -0.422 local terms energy: -347.719070 where: bonds (distance) C4'-P energy: -69.227 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -97.156 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1109.248066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.152214 (E_RNA) where: Base-Base interactions energy: -763.597 where: short stacking energy: -335.719 Base-Backbone interact. energy: 0.683 local terms energy: -347.238584 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1030.277498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.277498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.800507 (E_RNA) where: Base-Base interactions energy: -706.162 where: short stacking energy: -302.423 Base-Backbone interact. energy: -0.612 local terms energy: -324.026276 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -959.704078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.704078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.627745 (E_RNA) where: Base-Base interactions energy: -623.834 where: short stacking energy: -288.751 Base-Backbone interact. energy: 1.927 local terms energy: -338.721118 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -91.100 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -940.998147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.998147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.300664 (E_RNA) where: Base-Base interactions energy: -629.326 where: short stacking energy: -272.646 Base-Backbone interact. energy: -4.058 local terms energy: -308.916682 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -78.847 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -759.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.829910 (E_RNA) where: Base-Base interactions energy: -493.205 where: short stacking energy: -237.972 Base-Backbone interact. energy: -1.569 local terms energy: -265.055653 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -709.006267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.754998 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -193.405 Base-Backbone interact. energy: 0.770 local terms energy: -276.355502 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -670.537583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.537583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.552936 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -194.234 Base-Backbone interact. energy: 2.944 local terms energy: -240.504613 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1249.116599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.116599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.293970 (E_RNA) where: Base-Base interactions energy: -864.148 where: short stacking energy: -376.797 Base-Backbone interact. energy: -2.810 local terms energy: -382.336212 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -115.435 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1212.394574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.394574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.743579 (E_RNA) where: Base-Base interactions energy: -817.487 where: short stacking energy: -361.135 Base-Backbone interact. energy: -2.936 local terms energy: -392.320517 where: bonds (distance) C4'-P energy: -74.844 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -81.867 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -112.186 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1118.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.887410 (E_RNA) where: Base-Base interactions energy: -760.023 where: short stacking energy: -316.802 Base-Backbone interact. energy: -0.504 local terms energy: -359.360590 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1051.475224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.475224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.238738 (E_RNA) where: Base-Base interactions energy: -728.085 where: short stacking energy: -297.350 Base-Backbone interact. energy: 0.722 local terms energy: -324.875696 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -85.537 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1078.259157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.259157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.857085 (E_RNA) where: Base-Base interactions energy: -753.412 where: short stacking energy: -328.786 Base-Backbone interact. energy: -1.237 local terms energy: -324.208897 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -974.773913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.773913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.440906 (E_RNA) where: Base-Base interactions energy: -668.987 where: short stacking energy: -285.097 Base-Backbone interact. energy: 0.465 local terms energy: -306.919085 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -921.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.057802 (E_RNA) where: Base-Base interactions energy: -628.478 where: short stacking energy: -276.415 Base-Backbone interact. energy: -0.620 local terms energy: -292.959452 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -743.381591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.381591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.253971 (E_RNA) where: Base-Base interactions energy: -479.593 where: short stacking energy: -216.961 Base-Backbone interact. energy: -1.336 local terms energy: -263.325209 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -709.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.366551 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.469 local terms energy: -266.696901 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -696.437329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.437329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.631554 (E_RNA) where: Base-Base interactions energy: -463.883 where: short stacking energy: -194.288 Base-Backbone interact. energy: -2.125 local terms energy: -231.623584 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1247.703498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.703498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.196930 (E_RNA) where: Base-Base interactions energy: -855.352 where: short stacking energy: -360.250 Base-Backbone interact. energy: -1.376 local terms energy: -391.468548 where: bonds (distance) C4'-P energy: -71.472 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -81.372 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -117.319 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1201.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.438475 (E_RNA) where: Base-Base interactions energy: -810.546 where: short stacking energy: -348.217 Base-Backbone interact. energy: -3.665 local terms energy: -388.227481 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -114.665 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1126.772725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.772725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.129217 (E_RNA) where: Base-Base interactions energy: -776.065 where: short stacking energy: -332.069 Base-Backbone interact. energy: -0.718 local terms energy: -350.346188 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -99.224 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1054.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.365352 (E_RNA) where: Base-Base interactions energy: -727.872 where: short stacking energy: -299.796 Base-Backbone interact. energy: -1.931 local terms energy: -325.562478 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -92.660 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1064.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.248229 (E_RNA) where: Base-Base interactions energy: -722.589 where: short stacking energy: -313.476 Base-Backbone interact. energy: 1.613 local terms energy: -344.271979 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -988.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.531224 (E_RNA) where: Base-Base interactions energy: -659.062 where: short stacking energy: -279.303 Base-Backbone interact. energy: -1.312 local terms energy: -329.157424 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -915.174125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.174125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.977111 (E_RNA) where: Base-Base interactions energy: -613.384 where: short stacking energy: -281.453 Base-Backbone interact. energy: -1.864 local terms energy: -300.729799 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -717.025181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.025181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.085968 (E_RNA) where: Base-Base interactions energy: -450.716 where: short stacking energy: -193.212 Base-Backbone interact. energy: -1.802 local terms energy: -265.568895 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -668.158914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.158914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.901853 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -181.603 Base-Backbone interact. energy: 1.016 local terms energy: -259.389001 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -666.525292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.525292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146736 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -191.332 Base-Backbone interact. energy: -1.901 local terms energy: -229.862502 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1248.967680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.967680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.424538 (E_RNA) where: Base-Base interactions energy: -863.277 where: short stacking energy: -372.285 Base-Backbone interact. energy: -0.969 local terms energy: -385.178148 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -73.303 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -119.380 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1192.088286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.088286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.643001 (E_RNA) where: Base-Base interactions energy: -814.213 where: short stacking energy: -350.902 Base-Backbone interact. energy: -2.372 local terms energy: -376.058138 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1130.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.078655 (E_RNA) where: Base-Base interactions energy: -783.437 where: short stacking energy: -337.896 Base-Backbone interact. energy: -1.699 local terms energy: -345.943195 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -98.964 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1090.640440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.640440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.642552 (E_RNA) where: Base-Base interactions energy: -723.430 where: short stacking energy: -308.965 Base-Backbone interact. energy: -2.011 local terms energy: -366.200880 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -97.625 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1066.593261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.593261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.627273 (E_RNA) where: Base-Base interactions energy: -718.854 where: short stacking energy: -315.188 Base-Backbone interact. energy: -1.284 local terms energy: -347.490040 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -97.679 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -983.435111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.435111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.108149 (E_RNA) where: Base-Base interactions energy: -659.511 where: short stacking energy: -286.817 Base-Backbone interact. energy: -1.098 local terms energy: -323.498463 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -908.397934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.397934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.830686 (E_RNA) where: Base-Base interactions energy: -601.234 where: short stacking energy: -241.139 Base-Backbone interact. energy: -0.483 local terms energy: -307.113547 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -714.463627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.963951 (E_RNA) where: Base-Base interactions energy: -455.960 where: short stacking energy: -205.029 Base-Backbone interact. energy: -0.141 local terms energy: -258.862542 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -685.122077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.122077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.533552 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -178.839 Base-Backbone interact. energy: -2.165 local terms energy: -246.024618 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -684.842807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.842807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.988848 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -182.719 Base-Backbone interact. energy: -1.167 local terms energy: -264.099662 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1255.334614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.334614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.621030 (E_RNA) where: Base-Base interactions energy: -884.633 where: short stacking energy: -370.967 Base-Backbone interact. energy: -1.151 local terms energy: -369.836504 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -114.918 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1192.280255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.280255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.586078 (E_RNA) where: Base-Base interactions energy: -819.427 where: short stacking energy: -345.573 Base-Backbone interact. energy: -2.033 local terms energy: -371.125801 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1150.252919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.252919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.950596 (E_RNA) where: Base-Base interactions energy: -779.440 where: short stacking energy: -328.742 Base-Backbone interact. energy: -1.634 local terms energy: -369.876911 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -61.300 tors. eta vs tors. theta energy: -104.241 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1080.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.534497 (E_RNA) where: Base-Base interactions energy: -734.032 where: short stacking energy: -328.132 Base-Backbone interact. energy: -1.035 local terms energy: -346.467088 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -77.826 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -102.932 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1064.238300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.238300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.717036 (E_RNA) where: Base-Base interactions energy: -716.088 where: short stacking energy: -326.016 Base-Backbone interact. energy: -0.379 local terms energy: -348.250231 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -972.860129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.860129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.712685 (E_RNA) where: Base-Base interactions energy: -639.544 where: short stacking energy: -287.275 Base-Backbone interact. energy: -2.038 local terms energy: -332.130575 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -911.325042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.325042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.972599 (E_RNA) where: Base-Base interactions energy: -597.727 where: short stacking energy: -259.390 Base-Backbone interact. energy: -1.013 local terms energy: -313.232974 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -771.128777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.128777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.625147 (E_RNA) where: Base-Base interactions energy: -507.177 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.850 local terms energy: -265.598292 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -718.747804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.747804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.558296 (E_RNA) where: Base-Base interactions energy: -471.879 where: short stacking energy: -228.258 Base-Backbone interact. energy: 0.210 local terms energy: -247.888796 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -661.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.212158 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -177.855 Base-Backbone interact. energy: -1.756 local terms energy: -255.315154 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1252.077779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.077779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.420942 (E_RNA) where: Base-Base interactions energy: -863.541 where: short stacking energy: -381.145 Base-Backbone interact. energy: -1.411 local terms energy: -387.468875 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -121.622 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1197.174406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.174406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.531648 (E_RNA) where: Base-Base interactions energy: -817.754 where: short stacking energy: -353.922 Base-Backbone interact. energy: 1.155 local terms energy: -380.932944 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -103.895 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1116.415115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.415115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.737305 (E_RNA) where: Base-Base interactions energy: -767.122 where: short stacking energy: -342.385 Base-Backbone interact. energy: 0.527 local terms energy: -350.141906 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -75.034 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -95.261 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1066.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.642389 (E_RNA) where: Base-Base interactions energy: -726.257 where: short stacking energy: -310.856 Base-Backbone interact. energy: 0.136 local terms energy: -340.520817 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -90.711 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1078.864785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.864785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.972552 (E_RNA) where: Base-Base interactions energy: -745.581 where: short stacking energy: -304.179 Base-Backbone interact. energy: -0.786 local terms energy: -332.605606 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -93.855 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -998.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.780101 (E_RNA) where: Base-Base interactions energy: -671.734 where: short stacking energy: -299.462 Base-Backbone interact. energy: -0.857 local terms energy: -326.188476 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -97.489 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -910.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.011658 (E_RNA) where: Base-Base interactions energy: -603.702 where: short stacking energy: -261.614 Base-Backbone interact. energy: -1.450 local terms energy: -306.859160 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -775.857414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.857414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.460407 (E_RNA) where: Base-Base interactions energy: -510.076 where: short stacking energy: -239.636 Base-Backbone interact. energy: -1.736 local terms energy: -265.648327 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -689.321254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.321254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.772803 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -178.129 Base-Backbone interact. energy: 0.743 local terms energy: -258.015355 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -655.342702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.342702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.737815 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -167.835 Base-Backbone interact. energy: 1.067 local terms energy: -242.532051 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1248.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.430977 (E_RNA) where: Base-Base interactions energy: -872.587 where: short stacking energy: -366.550 Base-Backbone interact. energy: -2.276 local terms energy: -374.567634 where: bonds (distance) C4'-P energy: -78.732 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -118.319 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1189.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.227433 (E_RNA) where: Base-Base interactions energy: -820.648 where: short stacking energy: -360.373 Base-Backbone interact. energy: -0.329 local terms energy: -370.250287 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -69.102 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -99.660 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1119.362299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.362299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.890918 (E_RNA) where: Base-Base interactions energy: -754.139 where: short stacking energy: -321.011 Base-Backbone interact. energy: -0.284 local terms energy: -365.467573 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -102.238 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1069.940330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.940330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.470309 (E_RNA) where: Base-Base interactions energy: -715.777 where: short stacking energy: -298.210 Base-Backbone interact. energy: -0.950 local terms energy: -353.743112 where: bonds (distance) C4'-P energy: -68.444 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -98.876 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1062.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.237648 (E_RNA) where: Base-Base interactions energy: -722.963 where: short stacking energy: -301.186 Base-Backbone interact. energy: -1.439 local terms energy: -338.835249 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -103.610 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1010.713226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.713226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.259975 (E_RNA) where: Base-Base interactions energy: -690.794 where: short stacking energy: -306.785 Base-Backbone interact. energy: -1.241 local terms energy: -320.225174 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -964.156104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.696772 (E_RNA) where: Base-Base interactions energy: -649.530 where: short stacking energy: -276.696 Base-Backbone interact. energy: -0.318 local terms energy: -314.848733 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -729.872803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.872803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.101184 (E_RNA) where: Base-Base interactions energy: -487.946 where: short stacking energy: -217.659 Base-Backbone interact. energy: 1.705 local terms energy: -243.860926 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -677.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.261597 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -185.023 Base-Backbone interact. energy: -1.377 local terms energy: -246.386684 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -659.649205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.649205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.635249 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -192.458 Base-Backbone interact. energy: 2.316 local terms energy: -238.190997 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1249.848674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.848674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.235590 (E_RNA) where: Base-Base interactions energy: -864.762 where: short stacking energy: -351.816 Base-Backbone interact. energy: -0.518 local terms energy: -384.954870 where: bonds (distance) C4'-P energy: -76.785 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -115.031 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1167.786610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.786610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.637323 (E_RNA) where: Base-Base interactions energy: -788.816 where: short stacking energy: -357.734 Base-Backbone interact. energy: -1.686 local terms energy: -378.135970 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -108.106 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1106.825968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.825968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.075905 (E_RNA) where: Base-Base interactions energy: -745.654 where: short stacking energy: -327.224 Base-Backbone interact. energy: -2.031 local terms energy: -359.390753 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -82.040 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -102.031 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1118.506535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.506535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.462913 (E_RNA) where: Base-Base interactions energy: -768.027 where: short stacking energy: -327.707 Base-Backbone interact. energy: 0.109 local terms energy: -351.544590 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -102.825 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1034.809414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.809414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.103615 (E_RNA) where: Base-Base interactions energy: -708.989 where: short stacking energy: -291.274 Base-Backbone interact. energy: 3.740 local terms energy: -329.854794 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -974.390858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.390858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.114320 (E_RNA) where: Base-Base interactions energy: -631.394 where: short stacking energy: -266.878 Base-Backbone interact. energy: -1.440 local terms energy: -342.280449 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -86.294 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -991.443493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.443493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.723898 (E_RNA) where: Base-Base interactions energy: -689.778 where: short stacking energy: -278.980 Base-Backbone interact. energy: -0.346 local terms energy: -302.599598 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -90.271 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -725.175919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.528784 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -189.958 Base-Backbone interact. energy: -0.774 local terms energy: -270.435936 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -692.480530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.480530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.441301 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -184.635 Base-Backbone interact. energy: 0.070 local terms energy: -259.730549 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -690.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.521268 (E_RNA) where: Base-Base interactions energy: -455.369 where: short stacking energy: -188.994 Base-Backbone interact. energy: -0.672 local terms energy: -236.479675 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1251.859197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.859197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.693415 (E_RNA) where: Base-Base interactions energy: -874.548 where: short stacking energy: -371.450 Base-Backbone interact. energy: -0.224 local terms energy: -377.921409 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -115.407 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1160.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.030944 (E_RNA) where: Base-Base interactions energy: -789.004 where: short stacking energy: -355.602 Base-Backbone interact. energy: -0.667 local terms energy: -371.359486 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -71.069 flat angles C4'-P-C4' energy: -80.382 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1136.451289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.451289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.047339 (E_RNA) where: Base-Base interactions energy: -765.013 where: short stacking energy: -329.793 Base-Backbone interact. energy: -0.785 local terms energy: -371.249604 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -75.335 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1149.197693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.197693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.571154 (E_RNA) where: Base-Base interactions energy: -796.234 where: short stacking energy: -325.324 Base-Backbone interact. energy: -1.770 local terms energy: -351.567525 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -104.094 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1030.293653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.293653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.583676 (E_RNA) where: Base-Base interactions energy: -713.808 where: short stacking energy: -319.866 Base-Backbone interact. energy: -0.269 local terms energy: -316.506234 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -946.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.688216 (E_RNA) where: Base-Base interactions energy: -630.463 where: short stacking energy: -268.561 Base-Backbone interact. energy: -0.793 local terms energy: -315.432324 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -949.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.814248 (E_RNA) where: Base-Base interactions energy: -649.337 where: short stacking energy: -265.761 Base-Backbone interact. energy: -2.030 local terms energy: -299.447644 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -756.640963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.640963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.323214 (E_RNA) where: Base-Base interactions energy: -476.523 where: short stacking energy: -209.551 Base-Backbone interact. energy: 1.287 local terms energy: -282.086562 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -680.232097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.232097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.706875 (E_RNA) where: Base-Base interactions energy: -450.542 where: short stacking energy: -200.857 Base-Backbone interact. energy: -1.169 local terms energy: -232.995563 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -666.706738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.706738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.284810 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -180.892 Base-Backbone interact. energy: -2.173 local terms energy: -222.696645 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1252.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.456653 (E_RNA) where: Base-Base interactions energy: -878.989 where: short stacking energy: -379.734 Base-Backbone interact. energy: 0.619 local terms energy: -375.086490 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -82.663 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1173.607828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.032038 (E_RNA) where: Base-Base interactions energy: -805.253 where: short stacking energy: -346.195 Base-Backbone interact. energy: -1.441 local terms energy: -367.337857 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -110.843 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1115.135524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.135524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.529351 (E_RNA) where: Base-Base interactions energy: -744.643 where: short stacking energy: -324.655 Base-Backbone interact. energy: 2.152 local terms energy: -373.037714 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -109.949 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1134.737142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.180529 (E_RNA) where: Base-Base interactions energy: -769.383 where: short stacking energy: -333.068 Base-Backbone interact. energy: -0.888 local terms energy: -364.909631 where: bonds (distance) C4'-P energy: -64.779 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -105.201 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1022.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.476705 (E_RNA) where: Base-Base interactions energy: -699.673 where: short stacking energy: -302.475 Base-Backbone interact. energy: -0.665 local terms energy: -322.138315 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1001.801039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.178467 (E_RNA) where: Base-Base interactions energy: -671.480 where: short stacking energy: -290.195 Base-Backbone interact. energy: 0.513 local terms energy: -331.210922 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -925.233830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.233830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.756386 (E_RNA) where: Base-Base interactions energy: -632.799 where: short stacking energy: -287.809 Base-Backbone interact. energy: -2.313 local terms energy: -291.644617 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -739.015228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.015228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.799385 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -211.961 Base-Backbone interact. energy: -1.081 local terms energy: -275.326469 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -686.189130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.189130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.252003 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -195.603 Base-Backbone interact. energy: -1.075 local terms energy: -246.683438 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -669.453010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.453010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.491906 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -182.398 Base-Backbone interact. energy: 2.064 local terms energy: -252.200100 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1223.872174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.872174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.273809 (E_RNA) where: Base-Base interactions energy: -848.173 where: short stacking energy: -362.334 Base-Backbone interact. energy: -1.153 local terms energy: -374.947691 where: bonds (distance) C4'-P energy: -74.416 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1227.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.966540 (E_RNA) where: Base-Base interactions energy: -844.958 where: short stacking energy: -360.112 Base-Backbone interact. energy: -2.543 local terms energy: -380.465724 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -80.603 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -112.434 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1131.940351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.940351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.202350 (E_RNA) where: Base-Base interactions energy: -770.791 where: short stacking energy: -337.505 Base-Backbone interact. energy: 0.459 local terms energy: -361.870028 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -76.198 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -104.161 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1119.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.819083 (E_RNA) where: Base-Base interactions energy: -783.043 where: short stacking energy: -334.923 Base-Backbone interact. energy: -0.793 local terms energy: -335.982979 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -106.874 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1011.612566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.612566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.172397 (E_RNA) where: Base-Base interactions energy: -663.050 where: short stacking energy: -308.640 Base-Backbone interact. energy: -2.113 local terms energy: -347.009586 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -76.374 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -88.997 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -983.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.682412 (E_RNA) where: Base-Base interactions energy: -641.239 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.700 local terms energy: -342.743071 where: bonds (distance) C4'-P energy: -76.847 bonds (distance) P-C4' energy: -68.414 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -79.578 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -924.381125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.381125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.711382 (E_RNA) where: Base-Base interactions energy: -619.967 where: short stacking energy: -290.852 Base-Backbone interact. energy: -0.375 local terms energy: -304.369161 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -84.596 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -746.677960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.677960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.033483 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -218.904 Base-Backbone interact. energy: -0.573 local terms energy: -280.855466 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -686.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.914640 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -197.042 Base-Backbone interact. energy: 3.985 local terms energy: -255.947640 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -669.985385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.985385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.627880 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -201.735 Base-Backbone interact. energy: 1.108 local terms energy: -237.386463 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1216.810945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.810945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.326565 (E_RNA) where: Base-Base interactions energy: -817.075 where: short stacking energy: -360.549 Base-Backbone interact. energy: -2.936 local terms energy: -397.315032 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -63.121 tors. eta vs tors. theta energy: -114.233 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1247.846748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.846748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.965742 (E_RNA) where: Base-Base interactions energy: -881.362 where: short stacking energy: -361.632 Base-Backbone interact. energy: -2.150 local terms energy: -364.453466 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1110.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.427810 (E_RNA) where: Base-Base interactions energy: -760.549 where: short stacking energy: -317.323 Base-Backbone interact. energy: -0.288 local terms energy: -349.590951 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -104.431 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1123.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.689584 (E_RNA) where: Base-Base interactions energy: -775.858 where: short stacking energy: -339.006 Base-Backbone interact. energy: -1.031 local terms energy: -346.801189 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -108.612 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -985.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.499018 (E_RNA) where: Base-Base interactions energy: -675.471 where: short stacking energy: -297.362 Base-Backbone interact. energy: 0.761 local terms energy: -311.788227 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -970.966969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.966969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.007185 (E_RNA) where: Base-Base interactions energy: -655.998 where: short stacking energy: -299.729 Base-Backbone interact. energy: 0.699 local terms energy: -316.708896 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -932.443159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.443159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.426471 (E_RNA) where: Base-Base interactions energy: -627.796 where: short stacking energy: -274.095 Base-Backbone interact. energy: -0.887 local terms energy: -304.743150 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -86.911 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -719.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.916000 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.774 local terms energy: -268.520105 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -704.812273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.812273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.574409 (E_RNA) where: Base-Base interactions energy: -460.145 where: short stacking energy: -216.915 Base-Backbone interact. energy: -0.830 local terms energy: -244.599503 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -665.869470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.869470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.399353 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -194.039 Base-Backbone interact. energy: -1.318 local terms energy: -239.191743 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1247.294274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.294274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.691536 (E_RNA) where: Base-Base interactions energy: -848.466 where: short stacking energy: -366.401 Base-Backbone interact. energy: -2.046 local terms energy: -397.179329 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -89.337 flat angles P-C4'-P energy: -59.483 tors. eta vs tors. theta energy: -110.941 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1199.559821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.559821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.134380 (E_RNA) where: Base-Base interactions energy: -820.304 where: short stacking energy: -361.414 Base-Backbone interact. energy: -1.564 local terms energy: -378.265930 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -114.909 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1133.171328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.171328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.509568 (E_RNA) where: Base-Base interactions energy: -779.316 where: short stacking energy: -334.344 Base-Backbone interact. energy: 0.243 local terms energy: -354.436364 where: bonds (distance) C4'-P energy: -66.303 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1103.773763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.773763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.199538 (E_RNA) where: Base-Base interactions energy: -754.532 where: short stacking energy: -303.684 Base-Backbone interact. energy: -1.043 local terms energy: -348.624271 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -74.295 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -969.301938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.301938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.024631 (E_RNA) where: Base-Base interactions energy: -665.399 where: short stacking energy: -284.225 Base-Backbone interact. energy: 0.090 local terms energy: -304.715946 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -946.280936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.280936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.027613 (E_RNA) where: Base-Base interactions energy: -641.179 where: short stacking energy: -285.121 Base-Backbone interact. energy: -1.468 local terms energy: -304.380845 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -924.599262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.857647 (E_RNA) where: Base-Base interactions energy: -625.123 where: short stacking energy: -270.470 Base-Backbone interact. energy: -1.400 local terms energy: -298.334402 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -739.950155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.950155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.009690 (E_RNA) where: Base-Base interactions energy: -484.054 where: short stacking energy: -220.461 Base-Backbone interact. energy: 1.299 local terms energy: -258.254143 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -698.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.154483 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -198.855 Base-Backbone interact. energy: 4.076 local terms energy: -253.707815 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -669.190084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.190084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.370545 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -206.817 Base-Backbone interact. energy: 1.869 local terms energy: -255.892613 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1234.739021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.739021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.940064 (E_RNA) where: Base-Base interactions energy: -838.730 where: short stacking energy: -350.405 Base-Backbone interact. energy: 1.771 local terms energy: -397.981219 where: bonds (distance) C4'-P energy: -70.837 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -116.608 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1188.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.317953 (E_RNA) where: Base-Base interactions energy: -815.410 where: short stacking energy: -362.242 Base-Backbone interact. energy: -0.968 local terms energy: -372.940048 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -83.546 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -107.082 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1135.426897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.426897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.097344 (E_RNA) where: Base-Base interactions energy: -768.209 where: short stacking energy: -325.690 Base-Backbone interact. energy: -0.564 local terms energy: -367.325088 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -109.813 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1095.608014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.608014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.940698 (E_RNA) where: Base-Base interactions energy: -744.769 where: short stacking energy: -313.952 Base-Backbone interact. energy: -1.785 local terms energy: -349.386417 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -68.552 flat angles C4'-P-C4' energy: -70.056 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -92.462 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1011.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.334739 (E_RNA) where: Base-Base interactions energy: -668.280 where: short stacking energy: -314.207 Base-Backbone interact. energy: -0.461 local terms energy: -343.593081 where: bonds (distance) C4'-P energy: -69.047 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -95.488 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -942.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.296709 (E_RNA) where: Base-Base interactions energy: -625.442 where: short stacking energy: -280.440 Base-Backbone interact. energy: 0.275 local terms energy: -318.129698 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -910.662852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.662852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.826987 (E_RNA) where: Base-Base interactions energy: -612.227 where: short stacking energy: -274.056 Base-Backbone interact. energy: -1.566 local terms energy: -299.034016 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -69.515 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -735.620231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.620231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.179356 (E_RNA) where: Base-Base interactions energy: -465.214 where: short stacking energy: -205.668 Base-Backbone interact. energy: 1.824 local terms energy: -273.789157 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -739.889044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.487037 (E_RNA) where: Base-Base interactions energy: -470.871 where: short stacking energy: -210.552 Base-Backbone interact. energy: -1.408 local terms energy: -268.207338 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -684.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195227 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -184.291 Base-Backbone interact. energy: 2.532 local terms energy: -270.634638 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1239.771030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.771030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.988003 (E_RNA) where: Base-Base interactions energy: -849.344 where: short stacking energy: -369.864 Base-Backbone interact. energy: -1.639 local terms energy: -389.004586 where: bonds (distance) C4'-P energy: -67.866 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -112.129 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1212.342003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.342003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.516284 (E_RNA) where: Base-Base interactions energy: -818.509 where: short stacking energy: -362.402 Base-Backbone interact. energy: -0.939 local terms energy: -393.067666 where: bonds (distance) C4'-P energy: -71.771 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -85.273 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -114.181 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1147.561996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.561996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.003332 (E_RNA) where: Base-Base interactions energy: -794.040 where: short stacking energy: -332.232 Base-Backbone interact. energy: 0.713 local terms energy: -354.676412 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -104.137 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1076.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.009193 (E_RNA) where: Base-Base interactions energy: -735.615 where: short stacking energy: -302.646 Base-Backbone interact. energy: -1.427 local terms energy: -340.966976 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -993.867449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.867449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.011157 (E_RNA) where: Base-Base interactions energy: -669.091 where: short stacking energy: -306.137 Base-Backbone interact. energy: -0.507 local terms energy: -325.414048 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -87.569 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -953.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.909321 (E_RNA) where: Base-Base interactions energy: -620.098 where: short stacking energy: -269.998 Base-Backbone interact. energy: -1.304 local terms energy: -332.507133 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -83.250 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -910.170912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.170912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.474102 (E_RNA) where: Base-Base interactions energy: -606.613 where: short stacking energy: -254.776 Base-Backbone interact. energy: -0.176 local terms energy: -303.685331 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -714.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.052816 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -207.634 Base-Backbone interact. energy: -1.004 local terms energy: -269.977355 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -734.136343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.136343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.786358 (E_RNA) where: Base-Base interactions energy: -476.245 where: short stacking energy: -209.038 Base-Backbone interact. energy: -0.339 local terms energy: -258.202351 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -669.818442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.818442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.066996 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.555 local terms energy: -255.753983 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1249.965998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.558763 (E_RNA) where: Base-Base interactions energy: -850.887 where: short stacking energy: -368.449 Base-Backbone interact. energy: -1.247 local terms energy: -398.424664 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -78.540 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -55.975 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1211.937164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.937164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.592986 (E_RNA) where: Base-Base interactions energy: -828.341 where: short stacking energy: -348.777 Base-Backbone interact. energy: -0.605 local terms energy: -383.647031 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -108.918 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1131.684377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.684377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.364269 (E_RNA) where: Base-Base interactions energy: -787.655 where: short stacking energy: -338.882 Base-Backbone interact. energy: -1.265 local terms energy: -343.443992 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -101.408 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1089.336383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.336383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.500463 (E_RNA) where: Base-Base interactions energy: -737.487 where: short stacking energy: -305.510 Base-Backbone interact. energy: -1.318 local terms energy: -350.695935 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -92.470 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1014.867457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.621159 (E_RNA) where: Base-Base interactions energy: -678.217 where: short stacking energy: -293.439 Base-Backbone interact. energy: -1.463 local terms energy: -335.941446 where: bonds (distance) C4'-P energy: -75.705 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -980.405735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.405735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.349467 (E_RNA) where: Base-Base interactions energy: -651.061 where: short stacking energy: -291.532 Base-Backbone interact. energy: -0.453 local terms energy: -329.834590 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -957.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.116633 (E_RNA) where: Base-Base interactions energy: -634.036 where: short stacking energy: -282.662 Base-Backbone interact. energy: -1.403 local terms energy: -324.677354 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -727.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.085043 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -218.020 Base-Backbone interact. energy: 0.821 local terms energy: -283.244056 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -824.692994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.692994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139741 (E_RNA) where: Base-Base interactions energy: -545.747 where: short stacking energy: -238.568 Base-Backbone interact. energy: -1.094 local terms energy: -278.298958 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -646.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.552320 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -178.556 Base-Backbone interact. energy: -1.973 local terms energy: -232.886082 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1256.057646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.057646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.597637 (E_RNA) where: Base-Base interactions energy: -869.036 where: short stacking energy: -369.068 Base-Backbone interact. energy: -1.636 local terms energy: -385.925690 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -82.468 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -116.742 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1204.377198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.377198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.731073 (E_RNA) where: Base-Base interactions energy: -820.831 where: short stacking energy: -355.344 Base-Backbone interact. energy: 2.338 local terms energy: -386.237397 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -86.481 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -107.828 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1128.501855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.501855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.638913 (E_RNA) where: Base-Base interactions energy: -753.028 where: short stacking energy: -332.806 Base-Backbone interact. energy: -1.546 local terms energy: -375.064638 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -78.806 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1089.844754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.844754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.306639 (E_RNA) where: Base-Base interactions energy: -753.138 where: short stacking energy: -317.255 Base-Backbone interact. energy: -0.950 local terms energy: -336.218428 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -76.524 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -99.535 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1025.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.093214 (E_RNA) where: Base-Base interactions energy: -695.626 where: short stacking energy: -309.954 Base-Backbone interact. energy: -0.660 local terms energy: -329.807257 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -77.574 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -990.769494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.769494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.387678 (E_RNA) where: Base-Base interactions energy: -684.760 where: short stacking energy: -283.370 Base-Backbone interact. energy: -0.444 local terms energy: -306.183502 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -88.633 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -951.954771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.954771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.045461 (E_RNA) where: Base-Base interactions energy: -650.238 where: short stacking energy: -274.510 Base-Backbone interact. energy: -3.076 local terms energy: -299.731219 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -713.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.071661 (E_RNA) where: Base-Base interactions energy: -442.698 where: short stacking energy: -208.995 Base-Backbone interact. energy: -1.530 local terms energy: -270.843817 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -787.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.969463 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -214.865 Base-Backbone interact. energy: -1.027 local terms energy: -276.951692 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -686.610839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.610839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.353810 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -196.768 Base-Backbone interact. energy: -1.261 local terms energy: -250.310266 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1267.892099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.892099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.159805 (E_RNA) where: Base-Base interactions energy: -877.065 where: short stacking energy: -391.622 Base-Backbone interact. energy: 0.332 local terms energy: -391.426983 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -67.690 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -114.468 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1225.229740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.229740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.644502 (E_RNA) where: Base-Base interactions energy: -845.414 where: short stacking energy: -362.683 Base-Backbone interact. energy: -0.159 local terms energy: -380.071553 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -117.288 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1141.019815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.019815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.512475 (E_RNA) where: Base-Base interactions energy: -779.149 where: short stacking energy: -330.411 Base-Backbone interact. energy: -1.648 local terms energy: -360.715620 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1113.883901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.095218 (E_RNA) where: Base-Base interactions energy: -770.683 where: short stacking energy: -328.663 Base-Backbone interact. energy: 1.053 local terms energy: -344.465663 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -105.653 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1012.570605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.570605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.120979 (E_RNA) where: Base-Base interactions energy: -666.946 where: short stacking energy: -290.805 Base-Backbone interact. energy: -1.269 local terms energy: -344.905597 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -92.368 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -951.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.815485 (E_RNA) where: Base-Base interactions energy: -646.154 where: short stacking energy: -286.444 Base-Backbone interact. energy: 0.629 local terms energy: -306.290694 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -971.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.395231 (E_RNA) where: Base-Base interactions energy: -667.684 where: short stacking energy: -282.033 Base-Backbone interact. energy: -1.473 local terms energy: -303.237627 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -86.130 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -718.457225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.457225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.223394 (E_RNA) where: Base-Base interactions energy: -454.833 where: short stacking energy: -195.074 Base-Backbone interact. energy: -0.824 local terms energy: -263.566418 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -772.170153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.967547 (E_RNA) where: Base-Base interactions energy: -525.507 where: short stacking energy: -225.724 Base-Backbone interact. energy: -0.788 local terms energy: -246.673106 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -689.945199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.945199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.920452 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -198.610 Base-Backbone interact. energy: 1.070 local terms energy: -259.499534 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1258.744415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.744415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.268695 (E_RNA) where: Base-Base interactions energy: -860.177 where: short stacking energy: -372.871 Base-Backbone interact. energy: -3.949 local terms energy: -395.143325 where: bonds (distance) C4'-P energy: -74.457 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -119.772 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1217.663970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.663970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.153200 (E_RNA) where: Base-Base interactions energy: -846.476 where: short stacking energy: -371.897 Base-Backbone interact. energy: -0.305 local terms energy: -371.372552 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -109.483 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1144.701544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.701544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.423088 (E_RNA) where: Base-Base interactions energy: -803.537 where: short stacking energy: -339.234 Base-Backbone interact. energy: -0.477 local terms energy: -341.408923 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1107.329735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.329735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.843225 (E_RNA) where: Base-Base interactions energy: -750.014 where: short stacking energy: -349.493 Base-Backbone interact. energy: -1.001 local terms energy: -356.828306 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -99.791 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1021.309692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.309692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.754083 (E_RNA) where: Base-Base interactions energy: -686.660 where: short stacking energy: -302.024 Base-Backbone interact. energy: 0.482 local terms energy: -335.576763 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -951.541098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.541098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.023797 (E_RNA) where: Base-Base interactions energy: -616.341 where: short stacking energy: -274.802 Base-Backbone interact. energy: -0.936 local terms energy: -335.746224 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -82.751 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -954.675105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.350695 (E_RNA) where: Base-Base interactions energy: -660.314 where: short stacking energy: -276.290 Base-Backbone interact. energy: -1.826 local terms energy: -293.210923 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -820.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.614997 (E_RNA) where: Base-Base interactions energy: -538.193 where: short stacking energy: -241.297 Base-Backbone interact. energy: -0.665 local terms energy: -281.757462 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -784.706878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.706878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.334991 (E_RNA) where: Base-Base interactions energy: -518.695 where: short stacking energy: -228.935 Base-Backbone interact. energy: -1.561 local terms energy: -265.079292 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -673.032284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.032284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.792073 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -200.787 Base-Backbone interact. energy: 0.248 local terms energy: -238.146872 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1262.735612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.735612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.342258 (E_RNA) where: Base-Base interactions energy: -866.714 where: short stacking energy: -370.620 Base-Backbone interact. energy: -1.335 local terms energy: -395.293712 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -81.014 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -118.615 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1213.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.471373 (E_RNA) where: Base-Base interactions energy: -812.771 where: short stacking energy: -355.012 Base-Backbone interact. energy: -1.303 local terms energy: -399.396780 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -111.832 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1139.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.033167 (E_RNA) where: Base-Base interactions energy: -778.348 where: short stacking energy: -347.205 Base-Backbone interact. energy: -1.173 local terms energy: -360.512175 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -110.157 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1093.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.944463 (E_RNA) where: Base-Base interactions energy: -732.601 where: short stacking energy: -319.999 Base-Backbone interact. energy: -1.513 local terms energy: -359.830622 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -70.485 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -97.144 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1037.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.932279 (E_RNA) where: Base-Base interactions energy: -705.304 where: short stacking energy: -294.859 Base-Backbone interact. energy: -0.801 local terms energy: -331.827259 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -96.329 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -981.228812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.228812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.485371 (E_RNA) where: Base-Base interactions energy: -665.237 where: short stacking energy: -292.468 Base-Backbone interact. energy: -0.375 local terms energy: -316.873345 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -935.060622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.060622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.437362 (E_RNA) where: Base-Base interactions energy: -608.602 where: short stacking energy: -268.359 Base-Backbone interact. energy: -0.407 local terms energy: -327.428756 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -85.490 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -831.480050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.480050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.989417 (E_RNA) where: Base-Base interactions energy: -547.083 where: short stacking energy: -232.343 Base-Backbone interact. energy: -0.130 local terms energy: -286.776704 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -749.886157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.102643 (E_RNA) where: Base-Base interactions energy: -496.910 where: short stacking energy: -209.518 Base-Backbone interact. energy: -2.147 local terms energy: -253.045248 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -668.026588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.026588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.247722 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -183.684 Base-Backbone interact. energy: -0.909 local terms energy: -245.498496 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1225.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.278798 (E_RNA) where: Base-Base interactions energy: -834.735 where: short stacking energy: -367.210 Base-Backbone interact. energy: -1.613 local terms energy: -388.930497 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -121.109 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1229.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.534972 (E_RNA) where: Base-Base interactions energy: -835.949 where: short stacking energy: -361.966 Base-Backbone interact. energy: -1.626 local terms energy: -391.959759 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -117.429 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1136.772058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.772058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.956600 (E_RNA) where: Base-Base interactions energy: -779.685 where: short stacking energy: -323.551 Base-Backbone interact. energy: -0.134 local terms energy: -357.137600 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1089.987104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.186036 (E_RNA) where: Base-Base interactions energy: -741.668 where: short stacking energy: -313.173 Base-Backbone interact. energy: -3.262 local terms energy: -345.256191 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -995.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.378568 (E_RNA) where: Base-Base interactions energy: -694.411 where: short stacking energy: -300.501 Base-Backbone interact. energy: 0.915 local terms energy: -302.882709 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -926.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.919585 (E_RNA) where: Base-Base interactions energy: -613.869 where: short stacking energy: -261.291 Base-Backbone interact. energy: -0.556 local terms energy: -313.494194 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -922.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.769219 (E_RNA) where: Base-Base interactions energy: -617.012 where: short stacking energy: -273.253 Base-Backbone interact. energy: -0.145 local terms energy: -306.612543 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -825.314121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.314121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.952879 (E_RNA) where: Base-Base interactions energy: -568.457 where: short stacking energy: -253.098 Base-Backbone interact. energy: 1.424 local terms energy: -259.919354 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -708.280614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.280614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.174383 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -229.958 Base-Backbone interact. energy: 1.295 local terms energy: -260.915983 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -693.165081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.165081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.572964 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -193.953 Base-Backbone interact. energy: -2.332 local terms energy: -260.813625 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1232.546004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.546004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.746085 (E_RNA) where: Base-Base interactions energy: -839.682 where: short stacking energy: -375.394 Base-Backbone interact. energy: -0.375 local terms energy: -392.689148 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -112.427 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1223.486526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.486526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.644943 (E_RNA) where: Base-Base interactions energy: -834.692 where: short stacking energy: -337.843 Base-Backbone interact. energy: -1.065 local terms energy: -387.888014 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -77.161 flat angles C4'-P-C4' energy: -75.946 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -113.333 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1111.242173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.524367 (E_RNA) where: Base-Base interactions energy: -761.269 where: short stacking energy: -322.681 Base-Backbone interact. energy: -0.627 local terms energy: -349.627929 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -80.751 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -98.258 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1088.448205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.448205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.982335 (E_RNA) where: Base-Base interactions energy: -734.829 where: short stacking energy: -302.744 Base-Backbone interact. energy: -0.065 local terms energy: -354.088078 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -98.200 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1029.603670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.603670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.949907 (E_RNA) where: Base-Base interactions energy: -711.575 where: short stacking energy: -294.353 Base-Backbone interact. energy: -0.439 local terms energy: -318.935480 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -74.700 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -932.851278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.851278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.102220 (E_RNA) where: Base-Base interactions energy: -640.995 where: short stacking energy: -275.352 Base-Backbone interact. energy: -0.762 local terms energy: -293.345217 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -886.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.875693 (E_RNA) where: Base-Base interactions energy: -572.315 where: short stacking energy: -260.491 Base-Backbone interact. energy: -2.402 local terms energy: -312.158897 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -79.598 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -797.164278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.164278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.197009 (E_RNA) where: Base-Base interactions energy: -529.361 where: short stacking energy: -225.408 Base-Backbone interact. energy: 0.378 local terms energy: -269.213805 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -696.232397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.931571 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -194.737 Base-Backbone interact. energy: 0.457 local terms energy: -263.165311 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -678.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.160726 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -194.085 Base-Backbone interact. energy: -1.194 local terms energy: -229.705624 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1246.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.018793 (E_RNA) where: Base-Base interactions energy: -856.001 where: short stacking energy: -373.855 Base-Backbone interact. energy: -2.294 local terms energy: -388.723751 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -112.859 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1215.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.747649 (E_RNA) where: Base-Base interactions energy: -829.684 where: short stacking energy: -354.252 Base-Backbone interact. energy: -1.615 local terms energy: -384.448219 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -115.907 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1099.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.375172 (E_RNA) where: Base-Base interactions energy: -756.644 where: short stacking energy: -317.921 Base-Backbone interact. energy: -1.087 local terms energy: -342.644837 where: bonds (distance) C4'-P energy: -69.952 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1085.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.512702 (E_RNA) where: Base-Base interactions energy: -733.035 where: short stacking energy: -304.656 Base-Backbone interact. energy: -2.813 local terms energy: -349.665202 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -92.792 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1008.377776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.377776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.542391 (E_RNA) where: Base-Base interactions energy: -679.888 where: short stacking energy: -288.492 Base-Backbone interact. energy: 0.907 local terms energy: -331.561580 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -948.970349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.970349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.027761 (E_RNA) where: Base-Base interactions energy: -637.378 where: short stacking energy: -292.977 Base-Backbone interact. energy: -0.497 local terms energy: -312.153119 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -891.797753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.797753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.374948 (E_RNA) where: Base-Base interactions energy: -582.437 where: short stacking energy: -258.293 Base-Backbone interact. energy: -0.724 local terms energy: -309.214268 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -785.245122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.245122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.040009 (E_RNA) where: Base-Base interactions energy: -507.230 where: short stacking energy: -214.524 Base-Backbone interact. energy: 0.518 local terms energy: -279.328253 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -678.701547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.701547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.087768 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -195.448 Base-Backbone interact. energy: 1.559 local terms energy: -229.370824 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -702.700220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.700220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.346790 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.135 local terms energy: -271.058480 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1256.306910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.306910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.634941 (E_RNA) where: Base-Base interactions energy: -861.462 where: short stacking energy: -359.691 Base-Backbone interact. energy: -1.571 local terms energy: -393.601349 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -61.302 tors. eta vs tors. theta energy: -110.421 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1202.138117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.138117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.132842 (E_RNA) where: Base-Base interactions energy: -810.630 where: short stacking energy: -367.134 Base-Backbone interact. energy: -0.066 local terms energy: -392.436797 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -118.638 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1134.553930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.194126 (E_RNA) where: Base-Base interactions energy: -782.154 where: short stacking energy: -351.090 Base-Backbone interact. energy: -0.931 local terms energy: -352.109047 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -102.443 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1064.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.793239 (E_RNA) where: Base-Base interactions energy: -715.960 where: short stacking energy: -311.436 Base-Backbone interact. energy: -0.768 local terms energy: -348.065429 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -92.098 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1003.879498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.879498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.257294 (E_RNA) where: Base-Base interactions energy: -683.987 where: short stacking energy: -292.125 Base-Backbone interact. energy: -0.771 local terms energy: -320.499737 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -83.652 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -920.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.747867 (E_RNA) where: Base-Base interactions energy: -629.236 where: short stacking energy: -282.021 Base-Backbone interact. energy: 0.541 local terms energy: -292.052348 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -958.170588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.170588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.580153 (E_RNA) where: Base-Base interactions energy: -660.141 where: short stacking energy: -289.093 Base-Backbone interact. energy: -0.772 local terms energy: -297.666816 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -800.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.889983 (E_RNA) where: Base-Base interactions energy: -521.735 where: short stacking energy: -230.837 Base-Backbone interact. energy: -1.394 local terms energy: -278.760243 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -705.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.429088 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.994 local terms energy: -257.779442 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -669.994946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.994946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.200718 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -201.015 Base-Backbone interact. energy: -0.537 local terms energy: -235.287607 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1258.632945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.632945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.792579 (E_RNA) where: Base-Base interactions energy: -871.211 where: short stacking energy: -380.846 Base-Backbone interact. energy: -1.105 local terms energy: -386.476768 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -115.075 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1213.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.379271 (E_RNA) where: Base-Base interactions energy: -827.844 where: short stacking energy: -357.428 Base-Backbone interact. energy: -0.413 local terms energy: -385.122259 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -117.016 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1134.008543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.008543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.388578 (E_RNA) where: Base-Base interactions energy: -781.435 where: short stacking energy: -342.795 Base-Backbone interact. energy: 0.735 local terms energy: -353.688708 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1055.538669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.538669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.165331 (E_RNA) where: Base-Base interactions energy: -712.299 where: short stacking energy: -306.672 Base-Backbone interact. energy: -0.603 local terms energy: -343.263461 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -54.184 tors. eta vs tors. theta energy: -94.446 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -997.125334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.125334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.275160 (E_RNA) where: Base-Base interactions energy: -668.219 where: short stacking energy: -276.298 Base-Backbone interact. energy: 0.148 local terms energy: -333.204104 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -954.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.585487 (E_RNA) where: Base-Base interactions energy: -640.302 where: short stacking energy: -292.731 Base-Backbone interact. energy: -1.050 local terms energy: -314.233724 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -954.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.982036 (E_RNA) where: Base-Base interactions energy: -649.730 where: short stacking energy: -279.432 Base-Backbone interact. energy: -1.211 local terms energy: -304.040703 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -778.342742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.342742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.144074 (E_RNA) where: Base-Base interactions energy: -510.688 where: short stacking energy: -231.628 Base-Backbone interact. energy: -1.107 local terms energy: -267.348592 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -694.928421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.928421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.925574 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -197.808 Base-Backbone interact. energy: -0.661 local terms energy: -273.953246 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -744.208201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.208201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.574124 (E_RNA) where: Base-Base interactions energy: -482.780 where: short stacking energy: -197.342 Base-Backbone interact. energy: -1.426 local terms energy: -261.368427 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1252.610349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.610349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.167173 (E_RNA) where: Base-Base interactions energy: -861.923 where: short stacking energy: -370.478 Base-Backbone interact. energy: -2.194 local terms energy: -389.050578 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -80.330 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -113.588 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1203.688353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.688353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.920512 (E_RNA) where: Base-Base interactions energy: -826.196 where: short stacking energy: -359.337 Base-Backbone interact. energy: -0.688 local terms energy: -377.036686 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -77.297 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -117.623 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1137.054248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.054248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.243265 (E_RNA) where: Base-Base interactions energy: -786.147 where: short stacking energy: -337.813 Base-Backbone interact. energy: 1.939 local terms energy: -353.035483 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -105.145 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1043.574142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.574142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.967368 (E_RNA) where: Base-Base interactions energy: -712.857 where: short stacking energy: -311.503 Base-Backbone interact. energy: -0.549 local terms energy: -330.561218 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -990.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.378553 (E_RNA) where: Base-Base interactions energy: -676.318 where: short stacking energy: -295.171 Base-Backbone interact. energy: -1.838 local terms energy: -313.222109 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -86.306 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -952.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.753104 (E_RNA) where: Base-Base interactions energy: -641.680 where: short stacking energy: -278.445 Base-Backbone interact. energy: -0.591 local terms energy: -310.482673 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -933.201532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.201532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.570509 (E_RNA) where: Base-Base interactions energy: -632.050 where: short stacking energy: -269.458 Base-Backbone interact. energy: 0.612 local terms energy: -302.132678 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -733.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.217420 (E_RNA) where: Base-Base interactions energy: -465.191 where: short stacking energy: -206.290 Base-Backbone interact. energy: -0.371 local terms energy: -268.655325 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -753.919407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.919407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.662528 (E_RNA) where: Base-Base interactions energy: -502.644 where: short stacking energy: -201.262 Base-Backbone interact. energy: -1.229 local terms energy: -251.790021 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -752.954228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.954228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.375893 (E_RNA) where: Base-Base interactions energy: -481.994 where: short stacking energy: -193.052 Base-Backbone interact. energy: -1.385 local terms energy: -270.996935 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1240.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.199401 (E_RNA) where: Base-Base interactions energy: -853.539 where: short stacking energy: -361.619 Base-Backbone interact. energy: -0.447 local terms energy: -387.212937 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -74.705 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -113.025 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1214.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.946851 (E_RNA) where: Base-Base interactions energy: -837.158 where: short stacking energy: -354.665 Base-Backbone interact. energy: -1.987 local terms energy: -376.801729 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -74.790 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -112.086 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1135.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.166295 (E_RNA) where: Base-Base interactions energy: -774.236 where: short stacking energy: -325.368 Base-Backbone interact. energy: -1.866 local terms energy: -360.064318 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1083.354251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.354251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.699294 (E_RNA) where: Base-Base interactions energy: -732.331 where: short stacking energy: -340.099 Base-Backbone interact. energy: -0.388 local terms energy: -350.980177 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1019.342613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.342613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.566186 (E_RNA) where: Base-Base interactions energy: -710.080 where: short stacking energy: -317.835 Base-Backbone interact. energy: 0.056 local terms energy: -310.542154 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -954.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.415840 (E_RNA) where: Base-Base interactions energy: -647.377 where: short stacking energy: -273.535 Base-Backbone interact. energy: 0.329 local terms energy: -308.367558 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -956.739817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.739817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.562497 (E_RNA) where: Base-Base interactions energy: -625.185 where: short stacking energy: -278.453 Base-Backbone interact. energy: -0.938 local terms energy: -331.439329 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -79.167 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -731.753355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.753355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.600700 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -205.675 Base-Backbone interact. energy: 0.100 local terms energy: -267.523113 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -775.966250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.966250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.762939 (E_RNA) where: Base-Base interactions energy: -519.290 where: short stacking energy: -219.584 Base-Backbone interact. energy: 1.802 local terms energy: -259.275107 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -661.117086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.283176 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -190.485 Base-Backbone interact. energy: -0.193 local terms energy: -238.871173 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1261.417229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.417229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.695592 (E_RNA) where: Base-Base interactions energy: -860.250 where: short stacking energy: -357.409 Base-Backbone interact. energy: -1.517 local terms energy: -399.928900 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -72.082 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -62.840 tors. eta vs tors. theta energy: -114.309 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1188.443752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.443752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.790424 (E_RNA) where: Base-Base interactions energy: -830.238 where: short stacking energy: -357.442 Base-Backbone interact. energy: -1.236 local terms energy: -357.315814 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -108.315 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1155.293911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.575497 (E_RNA) where: Base-Base interactions energy: -796.513 where: short stacking energy: -331.751 Base-Backbone interact. energy: -2.527 local terms energy: -357.535401 where: bonds (distance) C4'-P energy: -59.168 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -104.905 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1067.661424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.661424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.408339 (E_RNA) where: Base-Base interactions energy: -697.315 where: short stacking energy: -326.034 Base-Backbone interact. energy: -1.852 local terms energy: -369.240670 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -77.265 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -106.692 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1074.722931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.722931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.281867 (E_RNA) where: Base-Base interactions energy: -738.428 where: short stacking energy: -312.544 Base-Backbone interact. energy: -1.091 local terms energy: -335.762153 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -990.695707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.695707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.344513 (E_RNA) where: Base-Base interactions energy: -675.214 where: short stacking energy: -283.337 Base-Backbone interact. energy: -0.604 local terms energy: -316.526482 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -941.745057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.745057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.730850 (E_RNA) where: Base-Base interactions energy: -629.240 where: short stacking energy: -279.004 Base-Backbone interact. energy: -0.279 local terms energy: -313.211806 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -97.500 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -794.293675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.293675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.496918 (E_RNA) where: Base-Base interactions energy: -522.848 where: short stacking energy: -232.765 Base-Backbone interact. energy: -0.719 local terms energy: -271.930213 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -722.002330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.002330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.329211 (E_RNA) where: Base-Base interactions energy: -464.432 where: short stacking energy: -202.968 Base-Backbone interact. energy: -0.049 local terms energy: -258.848282 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -71.117 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -664.389085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.389085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.340303 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.706 local terms energy: -254.102311 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1247.582985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.582985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.046372 (E_RNA) where: Base-Base interactions energy: -877.979 where: short stacking energy: -366.785 Base-Backbone interact. energy: -0.964 local terms energy: -369.102973 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -76.907 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -115.188 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1199.124010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.124010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.672728 (E_RNA) where: Base-Base interactions energy: -810.628 where: short stacking energy: -349.708 Base-Backbone interact. energy: 0.847 local terms energy: -389.891992 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -117.648 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1154.946957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.946957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.440288 (E_RNA) where: Base-Base interactions energy: -793.240 where: short stacking energy: -337.049 Base-Backbone interact. energy: -0.274 local terms energy: -361.926222 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1067.833742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.833742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.677875 (E_RNA) where: Base-Base interactions energy: -715.899 where: short stacking energy: -327.334 Base-Backbone interact. energy: -0.995 local terms energy: -351.783427 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -99.293 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1052.495609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.495609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.329722 (E_RNA) where: Base-Base interactions energy: -715.009 where: short stacking energy: -322.116 Base-Backbone interact. energy: 0.474 local terms energy: -338.794657 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -95.414 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -983.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.815598 (E_RNA) where: Base-Base interactions energy: -670.787 where: short stacking energy: -273.880 Base-Backbone interact. energy: 1.767 local terms energy: -314.795013 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -919.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.386889 (E_RNA) where: Base-Base interactions energy: -614.257 where: short stacking energy: -275.032 Base-Backbone interact. energy: -0.031 local terms energy: -307.098933 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -778.665727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.665727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.981208 (E_RNA) where: Base-Base interactions energy: -508.891 where: short stacking energy: -211.540 Base-Backbone interact. energy: -0.212 local terms energy: -269.877448 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -713.092864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.085722 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -206.226 Base-Backbone interact. energy: -2.258 local terms energy: -260.672544 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -698.945148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.078699 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.641 local terms energy: -251.584148 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1263.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.769375 (E_RNA) where: Base-Base interactions energy: -867.004 where: short stacking energy: -376.803 Base-Backbone interact. energy: -2.461 local terms energy: -394.304941 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1199.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.577761 (E_RNA) where: Base-Base interactions energy: -819.501 where: short stacking energy: -362.156 Base-Backbone interact. energy: -0.557 local terms energy: -380.520177 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -60.958 tors. eta vs tors. theta energy: -104.783 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1138.316783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.316783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.771190 (E_RNA) where: Base-Base interactions energy: -768.678 where: short stacking energy: -320.779 Base-Backbone interact. energy: 2.879 local terms energy: -372.971786 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -106.149 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1079.286159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.286159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.187198 (E_RNA) where: Base-Base interactions energy: -718.421 where: short stacking energy: -323.983 Base-Backbone interact. energy: -0.580 local terms energy: -361.186469 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -74.242 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -95.321 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1051.890694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.890694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.478137 (E_RNA) where: Base-Base interactions energy: -728.724 where: short stacking energy: -306.241 Base-Backbone interact. energy: -3.325 local terms energy: -320.429653 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -90.614 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -946.978584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.978584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.564104 (E_RNA) where: Base-Base interactions energy: -638.638 where: short stacking energy: -274.828 Base-Backbone interact. energy: -1.509 local terms energy: -307.417492 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -947.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.413672 (E_RNA) where: Base-Base interactions energy: -644.480 where: short stacking energy: -274.183 Base-Backbone interact. energy: -2.252 local terms energy: -301.680774 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -804.312777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.312777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862805 (E_RNA) where: Base-Base interactions energy: -541.527 where: short stacking energy: -229.261 Base-Backbone interact. energy: -1.635 local terms energy: -261.701466 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -698.619008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.619008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.155355 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -206.955 Base-Backbone interact. energy: 2.476 local terms energy: -271.919400 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -705.414894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.414894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.899425 (E_RNA) where: Base-Base interactions energy: -458.648 where: short stacking energy: -209.072 Base-Backbone interact. energy: -0.882 local terms energy: -247.369504 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1264.661781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.661781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.163830 (E_RNA) where: Base-Base interactions energy: -869.856 where: short stacking energy: -361.716 Base-Backbone interact. energy: -0.378 local terms energy: -394.929616 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -58.722 tors. eta vs tors. theta energy: -117.581 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1193.990028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.312901 (E_RNA) where: Base-Base interactions energy: -815.795 where: short stacking energy: -349.838 Base-Backbone interact. energy: -0.389 local terms energy: -378.128571 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -112.668 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1104.346772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.346772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.838648 (E_RNA) where: Base-Base interactions energy: -742.360 where: short stacking energy: -306.434 Base-Backbone interact. energy: 1.420 local terms energy: -363.898643 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -95.973 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1048.822095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.822095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.389705 (E_RNA) where: Base-Base interactions energy: -705.470 where: short stacking energy: -317.643 Base-Backbone interact. energy: -1.030 local terms energy: -342.889892 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -96.225 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1029.105295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.105295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.582835 (E_RNA) where: Base-Base interactions energy: -691.702 where: short stacking energy: -285.847 Base-Backbone interact. energy: -1.512 local terms energy: -336.368963 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -924.213364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.213364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.783832 (E_RNA) where: Base-Base interactions energy: -609.551 where: short stacking energy: -272.364 Base-Backbone interact. energy: 0.653 local terms energy: -317.885347 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -70.713 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -964.878600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.878600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.202324 (E_RNA) where: Base-Base interactions energy: -668.181 where: short stacking energy: -270.964 Base-Backbone interact. energy: 0.288 local terms energy: -297.309134 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -808.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.888522 (E_RNA) where: Base-Base interactions energy: -528.213 where: short stacking energy: -228.716 Base-Backbone interact. energy: -0.773 local terms energy: -279.902300 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -698.908865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.908865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.939372 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -195.925 Base-Backbone interact. energy: -2.435 local terms energy: -248.333171 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -665.370347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.370347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.413854 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.212 local terms energy: -230.794306 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1247.131911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.131911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.502506 (E_RNA) where: Base-Base interactions energy: -855.408 where: short stacking energy: -364.448 Base-Backbone interact. energy: 0.681 local terms energy: -392.775375 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -78.831 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -113.364 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1223.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.782670 (E_RNA) where: Base-Base interactions energy: -848.199 where: short stacking energy: -357.855 Base-Backbone interact. energy: -0.492 local terms energy: -375.091427 where: bonds (distance) C4'-P energy: -71.333 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1137.745205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.745205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.390636 (E_RNA) where: Base-Base interactions energy: -768.899 where: short stacking energy: -338.408 Base-Backbone interact. energy: -1.402 local terms energy: -369.088865 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -86.386 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -114.054 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1086.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.384948 (E_RNA) where: Base-Base interactions energy: -725.695 where: short stacking energy: -314.836 Base-Backbone interact. energy: -1.612 local terms energy: -359.077676 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1063.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.370964 (E_RNA) where: Base-Base interactions energy: -736.049 where: short stacking energy: -322.500 Base-Backbone interact. energy: -0.810 local terms energy: -327.511696 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -963.340832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.340832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.899701 (E_RNA) where: Base-Base interactions energy: -648.766 where: short stacking energy: -283.765 Base-Backbone interact. energy: 0.398 local terms energy: -315.531861 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -902.435954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.435954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.057623 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -256.834 Base-Backbone interact. energy: 0.085 local terms energy: -305.144445 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -820.330830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.330830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.379010 (E_RNA) where: Base-Base interactions energy: -528.358 where: short stacking energy: -216.365 Base-Backbone interact. energy: -0.308 local terms energy: -292.713023 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -751.985469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.985469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.481629 (E_RNA) where: Base-Base interactions energy: -486.981 where: short stacking energy: -238.487 Base-Backbone interact. energy: -0.630 local terms energy: -265.870631 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -705.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.309135 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -214.725 Base-Backbone interact. energy: 0.202 local terms energy: -247.463106 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1247.711330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.711330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.080416 (E_RNA) where: Base-Base interactions energy: -840.612 where: short stacking energy: -361.348 Base-Backbone interact. energy: -1.648 local terms energy: -405.820436 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -117.865 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1219.079370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.079370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.421751 (E_RNA) where: Base-Base interactions energy: -845.816 where: short stacking energy: -349.644 Base-Backbone interact. energy: -0.038 local terms energy: -373.567761 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -110.348 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1129.690973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.690973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.898837 (E_RNA) where: Base-Base interactions energy: -769.098 where: short stacking energy: -315.362 Base-Backbone interact. energy: -1.377 local terms energy: -360.424043 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -80.277 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -94.052 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1031.205331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.205331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.716630 (E_RNA) where: Base-Base interactions energy: -696.919 where: short stacking energy: -300.913 Base-Backbone interact. energy: 0.493 local terms energy: -335.290670 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -82.976 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1074.396152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.396152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.968850 (E_RNA) where: Base-Base interactions energy: -733.546 where: short stacking energy: -305.614 Base-Backbone interact. energy: -0.009 local terms energy: -341.413557 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -91.894 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -904.434576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.434576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.185836 (E_RNA) where: Base-Base interactions energy: -600.988 where: short stacking energy: -264.022 Base-Backbone interact. energy: 2.090 local terms energy: -306.288265 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -907.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.340323 (E_RNA) where: Base-Base interactions energy: -604.929 where: short stacking energy: -258.367 Base-Backbone interact. energy: 4.717 local terms energy: -308.127641 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -795.150422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.615475 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -223.098 Base-Backbone interact. energy: -0.969 local terms energy: -268.288407 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -734.794062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.794062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.781351 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -195.508 Base-Backbone interact. energy: -1.132 local terms energy: -282.789557 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -695.386381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.100800 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -210.512 Base-Backbone interact. energy: 5.887 local terms energy: -260.857001 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1244.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.417140 (E_RNA) where: Base-Base interactions energy: -854.040 where: short stacking energy: -365.380 Base-Backbone interact. energy: -2.138 local terms energy: -389.238853 where: bonds (distance) C4'-P energy: -75.613 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -112.315 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1204.037682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.037682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.426139 (E_RNA) where: Base-Base interactions energy: -832.024 where: short stacking energy: -349.670 Base-Backbone interact. energy: -0.849 local terms energy: -372.552593 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -106.112 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1143.763223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.763223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.245023 (E_RNA) where: Base-Base interactions energy: -775.299 where: short stacking energy: -321.774 Base-Backbone interact. energy: -0.738 local terms energy: -368.207198 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -80.085 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1052.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.947743 (E_RNA) where: Base-Base interactions energy: -704.397 where: short stacking energy: -309.943 Base-Backbone interact. energy: -0.906 local terms energy: -347.645435 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1029.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.998046 (E_RNA) where: Base-Base interactions energy: -696.119 where: short stacking energy: -302.563 Base-Backbone interact. energy: -0.337 local terms energy: -333.542110 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -69.149 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -943.316337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.316337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.227898 (E_RNA) where: Base-Base interactions energy: -629.192 where: short stacking energy: -274.500 Base-Backbone interact. energy: 0.886 local terms energy: -316.921473 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -834.013575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.460222 (E_RNA) where: Base-Base interactions energy: -548.069 where: short stacking energy: -233.015 Base-Backbone interact. energy: -0.909 local terms energy: -285.482201 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -790.490298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.490298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.386881 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -233.700 Base-Backbone interact. energy: 1.959 local terms energy: -284.397660 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -695.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.446094 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.647 local terms energy: -260.151204 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -691.905617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.905617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.819919 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -199.509 Base-Backbone interact. energy: 4.436 local terms energy: -255.631859 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1237.623530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.623530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.035648 (E_RNA) where: Base-Base interactions energy: -862.280 where: short stacking energy: -357.085 Base-Backbone interact. energy: -1.774 local terms energy: -373.981290 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -111.698 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1236.171739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.171739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.901503 (E_RNA) where: Base-Base interactions energy: -858.110 where: short stacking energy: -368.531 Base-Backbone interact. energy: -0.263 local terms energy: -378.529194 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -116.575 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1158.748438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.748438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.295624 (E_RNA) where: Base-Base interactions energy: -794.382 where: short stacking energy: -357.304 Base-Backbone interact. energy: -1.171 local terms energy: -363.742650 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -109.040 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1047.990424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.388537 (E_RNA) where: Base-Base interactions energy: -704.260 where: short stacking energy: -332.895 Base-Backbone interact. energy: 0.060 local terms energy: -344.188802 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -95.906 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1032.218543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.682284 (E_RNA) where: Base-Base interactions energy: -715.747 where: short stacking energy: -304.067 Base-Backbone interact. energy: -0.706 local terms energy: -316.229804 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -99.206 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -987.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.375332 (E_RNA) where: Base-Base interactions energy: -665.467 where: short stacking energy: -296.137 Base-Backbone interact. energy: 0.697 local terms energy: -323.605445 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -70.418 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -829.288405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.483604 (E_RNA) where: Base-Base interactions energy: -536.984 where: short stacking energy: -238.581 Base-Backbone interact. energy: -1.180 local terms energy: -292.319652 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -798.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.884173 (E_RNA) where: Base-Base interactions energy: -536.981 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.800 local terms energy: -261.103233 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -726.787500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.787500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.445823 (E_RNA) where: Base-Base interactions energy: -475.550 where: short stacking energy: -213.961 Base-Backbone interact. energy: 0.169 local terms energy: -252.064688 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -679.241179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.241179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.134375 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -166.457 Base-Backbone interact. energy: 2.510 local terms energy: -285.634170 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1233.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.362818 (E_RNA) where: Base-Base interactions energy: -845.950 where: short stacking energy: -367.334 Base-Backbone interact. energy: -1.914 local terms energy: -385.498265 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -108.988 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1132.216378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.216378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.502976 (E_RNA) where: Base-Base interactions energy: -775.313 where: short stacking energy: -334.835 Base-Backbone interact. energy: -1.672 local terms energy: -355.518200 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -96.983 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1198.568750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.568750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.860550 (E_RNA) where: Base-Base interactions energy: -838.639 where: short stacking energy: -358.474 Base-Backbone interact. energy: -0.959 local terms energy: -359.262945 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -111.475 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1037.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.505269 (E_RNA) where: Base-Base interactions energy: -708.646 where: short stacking energy: -281.308 Base-Backbone interact. energy: -1.643 local terms energy: -327.216465 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -996.778484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.778484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.299255 (E_RNA) where: Base-Base interactions energy: -667.653 where: short stacking energy: -292.423 Base-Backbone interact. energy: -1.217 local terms energy: -328.430133 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -985.025658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.025658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.323319 (E_RNA) where: Base-Base interactions energy: -652.621 where: short stacking energy: -279.057 Base-Backbone interact. energy: -1.432 local terms energy: -331.270372 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -70.972 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -830.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.615489 (E_RNA) where: Base-Base interactions energy: -547.803 where: short stacking energy: -236.355 Base-Backbone interact. energy: 1.671 local terms energy: -285.483331 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -772.440635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.440635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.698377 (E_RNA) where: Base-Base interactions energy: -510.511 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.466 local terms energy: -261.720780 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -779.935902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.935902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.393439 (E_RNA) where: Base-Base interactions energy: -540.137 where: short stacking energy: -241.301 Base-Backbone interact. energy: 2.523 local terms energy: -246.779592 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -689.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.100373 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -185.031 Base-Backbone interact. energy: 0.608 local terms energy: -255.924141 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1223.516643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.516643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.256800 (E_RNA) where: Base-Base interactions energy: -837.435 where: short stacking energy: -355.908 Base-Backbone interact. energy: -1.378 local terms energy: -385.444195 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -102.655 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1137.039543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.039543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.683986 (E_RNA) where: Base-Base interactions energy: -775.443 where: short stacking energy: -329.662 Base-Backbone interact. energy: -1.661 local terms energy: -360.580209 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -102.257 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1194.574205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.574205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.189613 (E_RNA) where: Base-Base interactions energy: -819.870 where: short stacking energy: -336.492 Base-Backbone interact. energy: -0.423 local terms energy: -374.896815 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -113.029 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1060.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.086730 (E_RNA) where: Base-Base interactions energy: -722.222 where: short stacking energy: -306.085 Base-Backbone interact. energy: -0.377 local terms energy: -338.488313 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1008.877235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.877235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.132940 (E_RNA) where: Base-Base interactions energy: -686.250 where: short stacking energy: -295.282 Base-Backbone interact. energy: -2.271 local terms energy: -321.611852 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -97.209 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -974.037670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.037670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.534405 (E_RNA) where: Base-Base interactions energy: -662.426 where: short stacking energy: -277.303 Base-Backbone interact. energy: -0.589 local terms energy: -311.519694 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -826.762455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.762455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.899660 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -239.878 Base-Backbone interact. energy: 0.562 local terms energy: -281.836692 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -771.552224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.552224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.893985 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -213.315 Base-Backbone interact. energy: 1.134 local terms energy: -281.393015 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -815.196812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.196812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.383166 (E_RNA) where: Base-Base interactions energy: -544.495 where: short stacking energy: -228.026 Base-Backbone interact. energy: 0.709 local terms energy: -273.596705 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -667.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.903563 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -194.485 Base-Backbone interact. energy: 6.100 local terms energy: -251.418874 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1254.197837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.197837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.449448 (E_RNA) where: Base-Base interactions energy: -862.153 where: short stacking energy: -367.021 Base-Backbone interact. energy: -0.758 local terms energy: -391.538621 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1226.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.318047 (E_RNA) where: Base-Base interactions energy: -853.440 where: short stacking energy: -370.766 Base-Backbone interact. energy: -2.858 local terms energy: -371.020136 where: bonds (distance) C4'-P energy: -68.919 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -110.771 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1120.780045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.780045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.939645 (E_RNA) where: Base-Base interactions energy: -760.939 where: short stacking energy: -331.929 Base-Backbone interact. energy: -0.177 local terms energy: -359.824062 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -96.752 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1075.856275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.856275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.529422 (E_RNA) where: Base-Base interactions energy: -723.983 where: short stacking energy: -307.300 Base-Backbone interact. energy: -0.871 local terms energy: -353.675935 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -94.603 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -992.579339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.579339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.806527 (E_RNA) where: Base-Base interactions energy: -666.662 where: short stacking energy: -294.468 Base-Backbone interact. energy: -1.210 local terms energy: -324.933891 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -85.762 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -968.652340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.899649 (E_RNA) where: Base-Base interactions energy: -652.436 where: short stacking energy: -284.062 Base-Backbone interact. energy: -1.173 local terms energy: -316.291418 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -860.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.193742 (E_RNA) where: Base-Base interactions energy: -548.031 where: short stacking energy: -232.462 Base-Backbone interact. energy: -0.276 local terms energy: -313.886826 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -72.833 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -788.695176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.837786 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -238.397 Base-Backbone interact. energy: -0.675 local terms energy: -269.441343 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -726.422698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.422698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.661189 (E_RNA) where: Base-Base interactions energy: -476.922 where: short stacking energy: -215.644 Base-Backbone interact. energy: -0.699 local terms energy: -250.040183 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -697.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.538569 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -206.283 Base-Backbone interact. energy: -0.963 local terms energy: -258.633790 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1243.486630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.486630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.839829 (E_RNA) where: Base-Base interactions energy: -856.577 where: short stacking energy: -366.704 Base-Backbone interact. energy: -3.510 local terms energy: -383.752177 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -112.411 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1202.787670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.787670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.494376 (E_RNA) where: Base-Base interactions energy: -852.153 where: short stacking energy: -359.798 Base-Backbone interact. energy: -1.021 local terms energy: -350.320336 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -77.970 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1102.378467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.378467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.363916 (E_RNA) where: Base-Base interactions energy: -750.729 where: short stacking energy: -318.719 Base-Backbone interact. energy: 1.141 local terms energy: -353.776260 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -90.939 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1065.586541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.586541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.115872 (E_RNA) where: Base-Base interactions energy: -709.418 where: short stacking energy: -312.589 Base-Backbone interact. energy: -0.793 local terms energy: -355.904483 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1037.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.298140 (E_RNA) where: Base-Base interactions energy: -716.654 where: short stacking energy: -300.855 Base-Backbone interact. energy: 0.215 local terms energy: -321.859768 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -978.396114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.396114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.853822 (E_RNA) where: Base-Base interactions energy: -657.900 where: short stacking energy: -272.321 Base-Backbone interact. energy: 1.288 local terms energy: -322.241459 where: bonds (distance) C4'-P energy: -70.881 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -836.439895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.439895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.820655 (E_RNA) where: Base-Base interactions energy: -543.034 where: short stacking energy: -239.050 Base-Backbone interact. energy: -0.599 local terms energy: -293.187774 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -859.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.589774 (E_RNA) where: Base-Base interactions energy: -570.733 where: short stacking energy: -232.078 Base-Backbone interact. energy: -0.416 local terms energy: -289.440794 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -705.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.639277 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -199.145 Base-Backbone interact. energy: -1.438 local terms energy: -249.625832 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -715.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.305775 (E_RNA) where: Base-Base interactions energy: -462.813 where: short stacking energy: -197.606 Base-Backbone interact. energy: -1.661 local terms energy: -251.831921 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1249.752608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.752608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.163272 (E_RNA) where: Base-Base interactions energy: -860.991 where: short stacking energy: -368.262 Base-Backbone interact. energy: -1.240 local terms energy: -387.932622 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -117.600 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1211.461541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.461541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.999873 (E_RNA) where: Base-Base interactions energy: -835.838 where: short stacking energy: -343.243 Base-Backbone interact. energy: -1.004 local terms energy: -375.157274 where: bonds (distance) C4'-P energy: -69.927 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -101.718 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1118.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.244671 (E_RNA) where: Base-Base interactions energy: -781.496 where: short stacking energy: -346.239 Base-Backbone interact. energy: -1.584 local terms energy: -336.164867 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1069.547178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.547178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.200263 (E_RNA) where: Base-Base interactions energy: -718.100 where: short stacking energy: -321.037 Base-Backbone interact. energy: -0.800 local terms energy: -351.300116 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1028.716209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.716209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.408594 (E_RNA) where: Base-Base interactions energy: -709.935 where: short stacking energy: -315.573 Base-Backbone interact. energy: -1.780 local terms energy: -317.693436 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -53.545 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -985.845606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.845606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.344397 (E_RNA) where: Base-Base interactions energy: -673.362 where: short stacking energy: -298.991 Base-Backbone interact. energy: 0.890 local terms energy: -313.872530 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -90.399 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -858.872835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.872835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.434136 (E_RNA) where: Base-Base interactions energy: -573.908 where: short stacking energy: -232.541 Base-Backbone interact. energy: 0.420 local terms energy: -285.946833 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -801.726374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.726374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.166050 (E_RNA) where: Base-Base interactions energy: -532.241 where: short stacking energy: -234.015 Base-Backbone interact. energy: -1.854 local terms energy: -268.071498 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -762.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.065629 (E_RNA) where: Base-Base interactions energy: -501.060 where: short stacking energy: -234.397 Base-Backbone interact. energy: -0.377 local terms energy: -262.628820 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -669.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.721347 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -187.189 Base-Backbone interact. energy: 0.448 local terms energy: -248.255398 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1227.736395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.272761 (E_RNA) where: Base-Base interactions energy: -850.716 where: short stacking energy: -368.555 Base-Backbone interact. energy: -1.429 local terms energy: -376.127338 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -104.496 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1225.546568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.546568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.960536 (E_RNA) where: Base-Base interactions energy: -851.535 where: short stacking energy: -358.668 Base-Backbone interact. energy: -1.130 local terms energy: -373.295427 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -80.430 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -111.821 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1093.375413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.375413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.654273 (E_RNA) where: Base-Base interactions energy: -749.284 where: short stacking energy: -326.188 Base-Backbone interact. energy: -2.192 local terms energy: -342.177885 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -96.998 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1080.267935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.133687 (E_RNA) where: Base-Base interactions energy: -725.524 where: short stacking energy: -318.550 Base-Backbone interact. energy: -0.867 local terms energy: -354.742607 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -76.480 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -105.446 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1060.109876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.109876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.840350 (E_RNA) where: Base-Base interactions energy: -717.800 where: short stacking energy: -316.302 Base-Backbone interact. energy: -0.830 local terms energy: -342.210126 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -93.657 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -995.963847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.963847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.567289 (E_RNA) where: Base-Base interactions energy: -684.174 where: short stacking energy: -287.531 Base-Backbone interact. energy: -0.947 local terms energy: -311.445913 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -804.664797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.664797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.320868 (E_RNA) where: Base-Base interactions energy: -535.161 where: short stacking energy: -215.004 Base-Backbone interact. energy: -1.160 local terms energy: -269.000126 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -801.996644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.996644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.359566 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -218.149 Base-Backbone interact. energy: -0.964 local terms energy: -275.312068 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -705.766722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.766722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.832391 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -203.468 Base-Backbone interact. energy: -1.028 local terms energy: -259.221123 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -678.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.390994 (E_RNA) where: Base-Base interactions energy: -457.740 where: short stacking energy: -198.808 Base-Backbone interact. energy: 3.083 local terms energy: -224.733827 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1236.783784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.783784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.459428 (E_RNA) where: Base-Base interactions energy: -854.821 where: short stacking energy: -354.598 Base-Backbone interact. energy: -1.390 local terms energy: -381.248833 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1226.632840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.632840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.129393 (E_RNA) where: Base-Base interactions energy: -851.942 where: short stacking energy: -360.024 Base-Backbone interact. energy: 0.936 local terms energy: -376.123595 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -111.123 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1118.210761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.210761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.671527 (E_RNA) where: Base-Base interactions energy: -760.543 where: short stacking energy: -334.477 Base-Backbone interact. energy: -1.711 local terms energy: -356.417120 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -78.416 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1047.910459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.910459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.909474 (E_RNA) where: Base-Base interactions energy: -702.479 where: short stacking energy: -310.897 Base-Backbone interact. energy: 0.766 local terms energy: -347.196689 where: bonds (distance) C4'-P energy: -68.342 bonds (distance) P-C4' energy: -73.199 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1035.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.772432 (E_RNA) where: Base-Base interactions energy: -696.606 where: short stacking energy: -303.803 Base-Backbone interact. energy: -1.389 local terms energy: -338.778211 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1016.788203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.788203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.410537 (E_RNA) where: Base-Base interactions energy: -702.713 where: short stacking energy: -313.215 Base-Backbone interact. energy: -2.107 local terms energy: -312.590682 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -835.422307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.422307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.694105 (E_RNA) where: Base-Base interactions energy: -557.779 where: short stacking energy: -260.282 Base-Backbone interact. energy: 1.630 local terms energy: -279.545342 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -840.052813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.773622 (E_RNA) where: Base-Base interactions energy: -577.271 where: short stacking energy: -230.139 Base-Backbone interact. energy: -2.482 local terms energy: -261.020451 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -675.030764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.243527 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -182.852 Base-Backbone interact. energy: 3.322 local terms energy: -253.546393 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -691.015005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.015005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.668176 (E_RNA) where: Base-Base interactions energy: -457.932 where: short stacking energy: -214.521 Base-Backbone interact. energy: -2.198 local terms energy: -234.537986 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1232.453350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.453350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.618131 (E_RNA) where: Base-Base interactions energy: -849.523 where: short stacking energy: -370.038 Base-Backbone interact. energy: -0.614 local terms energy: -382.480145 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -86.300 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -112.646 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1226.755886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.755886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.273637 (E_RNA) where: Base-Base interactions energy: -844.240 where: short stacking energy: -356.912 Base-Backbone interact. energy: -1.737 local terms energy: -381.296692 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -74.950 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -107.733 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1121.947601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.947601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.237867 (E_RNA) where: Base-Base interactions energy: -764.272 where: short stacking energy: -334.202 Base-Backbone interact. energy: -0.866 local terms energy: -357.099833 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -69.164 flat angles C4'-P-C4' energy: -75.203 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -102.082 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1072.220715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.220715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.551019 (E_RNA) where: Base-Base interactions energy: -731.146 where: short stacking energy: -327.341 Base-Backbone interact. energy: -2.197 local terms energy: -339.208095 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -94.627 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1012.200678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.200678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.488140 (E_RNA) where: Base-Base interactions energy: -669.837 where: short stacking energy: -299.587 Base-Backbone interact. energy: -2.513 local terms energy: -343.138138 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -92.788 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -992.126555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.126555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.445437 (E_RNA) where: Base-Base interactions energy: -664.265 where: short stacking energy: -290.649 Base-Backbone interact. energy: -0.761 local terms energy: -327.419608 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -87.880 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -847.207145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.207145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.145671 (E_RNA) where: Base-Base interactions energy: -563.329 where: short stacking energy: -249.199 Base-Backbone interact. energy: -0.434 local terms energy: -284.382959 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -799.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.134721 (E_RNA) where: Base-Base interactions energy: -536.727 where: short stacking energy: -246.530 Base-Backbone interact. energy: -0.130 local terms energy: -263.278137 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -739.870426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.870426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.829806 (E_RNA) where: Base-Base interactions energy: -482.584 where: short stacking energy: -218.858 Base-Backbone interact. energy: 0.889 local terms energy: -260.134871 where: bonds (distance) C4'-P energy: -65.252 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -671.444642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.444642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438038 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -166.422 Base-Backbone interact. energy: 1.191 local terms energy: -257.266930 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1231.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.500151 (E_RNA) where: Base-Base interactions energy: -855.501 where: short stacking energy: -368.695 Base-Backbone interact. energy: 1.284 local terms energy: -378.282718 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -117.803 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1228.478951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.478951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.807503 (E_RNA) where: Base-Base interactions energy: -848.503 where: short stacking energy: -363.977 Base-Backbone interact. energy: -1.844 local terms energy: -378.460497 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -80.995 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -118.815 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1100.891329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.891329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.406920 (E_RNA) where: Base-Base interactions energy: -736.591 where: short stacking energy: -322.784 Base-Backbone interact. energy: -1.025 local terms energy: -363.790907 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -94.945 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1018.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.259901 (E_RNA) where: Base-Base interactions energy: -696.688 where: short stacking energy: -305.332 Base-Backbone interact. energy: 0.087 local terms energy: -322.658526 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -90.026 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1009.716993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.716993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.175425 (E_RNA) where: Base-Base interactions energy: -682.332 where: short stacking energy: -295.361 Base-Backbone interact. energy: -0.227 local terms energy: -327.616107 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1001.205722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.205722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.484333 (E_RNA) where: Base-Base interactions energy: -675.998 where: short stacking energy: -296.360 Base-Backbone interact. energy: 0.095 local terms energy: -325.581077 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -838.446320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.446320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.247118 (E_RNA) where: Base-Base interactions energy: -563.271 where: short stacking energy: -231.412 Base-Backbone interact. energy: -1.655 local terms energy: -274.321565 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -819.151205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.151205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.997249 (E_RNA) where: Base-Base interactions energy: -531.083 where: short stacking energy: -229.931 Base-Backbone interact. energy: -2.523 local terms energy: -286.390756 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -705.849919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.849919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.198448 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -194.124 Base-Backbone interact. energy: -0.237 local terms energy: -268.794631 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -678.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.754593 (E_RNA) where: Base-Base interactions energy: -447.434 where: short stacking energy: -197.293 Base-Backbone interact. energy: -1.826 local terms energy: -229.494428 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1267.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.937251 (E_RNA) where: Base-Base interactions energy: -885.111 where: short stacking energy: -361.915 Base-Backbone interact. energy: 2.028 local terms energy: -384.854094 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -111.269 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1234.239946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.239946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.449481 (E_RNA) where: Base-Base interactions energy: -860.709 where: short stacking energy: -352.183 Base-Backbone interact. energy: -0.890 local terms energy: -375.850768 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -113.129 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1142.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.465700 (E_RNA) where: Base-Base interactions energy: -785.793 where: short stacking energy: -336.511 Base-Backbone interact. energy: -0.606 local terms energy: -357.066101 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -98.112 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1038.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.666761 (E_RNA) where: Base-Base interactions energy: -694.438 where: short stacking energy: -292.466 Base-Backbone interact. energy: 0.754 local terms energy: -344.983224 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1056.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.832695 (E_RNA) where: Base-Base interactions energy: -703.418 where: short stacking energy: -315.229 Base-Backbone interact. energy: 0.037 local terms energy: -353.451242 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -101.540 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -968.732243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.732243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.493276 (E_RNA) where: Base-Base interactions energy: -652.953 where: short stacking energy: -278.582 Base-Backbone interact. energy: -1.353 local terms energy: -315.186881 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -82.474 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -875.004755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.004755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.466027 (E_RNA) where: Base-Base interactions energy: -587.414 where: short stacking energy: -239.662 Base-Backbone interact. energy: 1.006 local terms energy: -293.058485 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -814.789489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.789489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.188848 (E_RNA) where: Base-Base interactions energy: -523.085 where: short stacking energy: -221.025 Base-Backbone interact. energy: 1.136 local terms energy: -294.239977 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -767.655649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.655649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.081649 (E_RNA) where: Base-Base interactions energy: -505.383 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.154 local terms energy: -265.544585 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -668.348261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.810667 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.751 local terms energy: -249.107010 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1265.228978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.228978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.367269 (E_RNA) where: Base-Base interactions energy: -873.838 where: short stacking energy: -379.740 Base-Backbone interact. energy: -4.143 local terms energy: -387.386171 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -71.733 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -116.080 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1213.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.693156 (E_RNA) where: Base-Base interactions energy: -841.217 where: short stacking energy: -337.030 Base-Backbone interact. energy: -1.012 local terms energy: -371.464084 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -109.132 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1143.349975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.349975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.693492 (E_RNA) where: Base-Base interactions energy: -796.542 where: short stacking energy: -330.273 Base-Backbone interact. energy: 0.626 local terms energy: -347.777859 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1064.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.885902 (E_RNA) where: Base-Base interactions energy: -727.035 where: short stacking energy: -300.393 Base-Backbone interact. energy: 0.119 local terms energy: -337.969489 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1002.141548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.141548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.570945 (E_RNA) where: Base-Base interactions energy: -676.806 where: short stacking energy: -286.464 Base-Backbone interact. energy: -0.807 local terms energy: -325.957810 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -986.025292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.025292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.821643 (E_RNA) where: Base-Base interactions energy: -667.664 where: short stacking energy: -307.192 Base-Backbone interact. energy: -0.755 local terms energy: -319.402716 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -903.795459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.795459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.658342 (E_RNA) where: Base-Base interactions energy: -605.702 where: short stacking energy: -267.807 Base-Backbone interact. energy: -0.637 local terms energy: -299.319668 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -72.804 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -831.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.399721 (E_RNA) where: Base-Base interactions energy: -550.111 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.428 local terms energy: -281.860921 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -764.410878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.976376 (E_RNA) where: Base-Base interactions energy: -499.327 where: short stacking energy: -232.642 Base-Backbone interact. energy: -0.650 local terms energy: -266.999283 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -670.209199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.209199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.129845 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -180.983 Base-Backbone interact. energy: 1.306 local terms energy: -254.662558 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1244.109487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.109487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.268657 (E_RNA) where: Base-Base interactions energy: -853.335 where: short stacking energy: -363.944 Base-Backbone interact. energy: -2.577 local terms energy: -388.356237 where: bonds (distance) C4'-P energy: -73.953 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -119.750 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1214.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.955586 (E_RNA) where: Base-Base interactions energy: -839.519 where: short stacking energy: -349.572 Base-Backbone interact. energy: 2.163 local terms energy: -377.599794 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -116.314 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1117.041019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.041019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.848543 (E_RNA) where: Base-Base interactions energy: -763.385 where: short stacking energy: -337.356 Base-Backbone interact. energy: -1.769 local terms energy: -352.694410 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -99.362 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1087.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.349721 (E_RNA) where: Base-Base interactions energy: -750.471 where: short stacking energy: -314.625 Base-Backbone interact. energy: -2.021 local terms energy: -334.857334 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1017.126046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.126046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.349900 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -293.273 Base-Backbone interact. energy: 0.309 local terms energy: -329.929835 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -979.270453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.270453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.883299 (E_RNA) where: Base-Base interactions energy: -654.153 where: short stacking energy: -283.863 Base-Backbone interact. energy: 0.553 local terms energy: -326.283876 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -76.011 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -87.480 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -856.761482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.761482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.087130 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -231.481 Base-Backbone interact. energy: -0.593 local terms energy: -289.634053 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -869.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.879855 (E_RNA) where: Base-Base interactions energy: -568.035 where: short stacking energy: -254.459 Base-Backbone interact. energy: -0.157 local terms energy: -302.688518 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -742.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.954068 (E_RNA) where: Base-Base interactions energy: -489.767 where: short stacking energy: -224.352 Base-Backbone interact. energy: -1.867 local terms energy: -255.319650 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -658.319605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.319605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.116841 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -178.661 Base-Backbone interact. energy: -1.477 local terms energy: -250.577263 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1270.276774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.276774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.567831 (E_RNA) where: Base-Base interactions energy: -892.143 where: short stacking energy: -374.625 Base-Backbone interact. energy: -2.552 local terms energy: -375.872498 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -119.296 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1216.923185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.923185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.240036 (E_RNA) where: Base-Base interactions energy: -847.146 where: short stacking energy: -362.831 Base-Backbone interact. energy: 0.151 local terms energy: -370.245800 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1118.235777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.235777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.512464 (E_RNA) where: Base-Base interactions energy: -749.854 where: short stacking energy: -329.327 Base-Backbone interact. energy: -0.488 local terms energy: -368.171191 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -103.373 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1074.703981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.703981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.398562 (E_RNA) where: Base-Base interactions energy: -726.194 where: short stacking energy: -321.531 Base-Backbone interact. energy: -1.243 local terms energy: -347.961994 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -53.013 tors. eta vs tors. theta energy: -89.675 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1007.059730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.059730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.751438 (E_RNA) where: Base-Base interactions energy: -685.237 where: short stacking energy: -304.052 Base-Backbone interact. energy: -0.983 local terms energy: -321.531285 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -991.217792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.217792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.938371 (E_RNA) where: Base-Base interactions energy: -652.555 where: short stacking energy: -298.041 Base-Backbone interact. energy: 0.043 local terms energy: -339.426384 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -92.658 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -851.504301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.504301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.678309 (E_RNA) where: Base-Base interactions energy: -573.196 where: short stacking energy: -224.986 Base-Backbone interact. energy: -0.296 local terms energy: -278.186649 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -810.115793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.115793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.637764 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -219.635 Base-Backbone interact. energy: 0.752 local terms energy: -279.476836 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -761.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.855291 (E_RNA) where: Base-Base interactions energy: -497.277 where: short stacking energy: -227.741 Base-Backbone interact. energy: -0.270 local terms energy: -265.308466 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -704.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.860951 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.045 local terms energy: -256.526702 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1252.626105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.626105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.083870 (E_RNA) where: Base-Base interactions energy: -867.248 where: short stacking energy: -361.641 Base-Backbone interact. energy: 0.393 local terms energy: -386.228898 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1217.926719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.926719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.405625 (E_RNA) where: Base-Base interactions energy: -840.758 where: short stacking energy: -356.184 Base-Backbone interact. energy: 1.730 local terms energy: -379.378269 where: bonds (distance) C4'-P energy: -72.222 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -112.725 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1093.866763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.866763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.435489 (E_RNA) where: Base-Base interactions energy: -765.070 where: short stacking energy: -325.943 Base-Backbone interact. energy: -0.111 local terms energy: -329.253962 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -96.125 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1086.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.322722 (E_RNA) where: Base-Base interactions energy: -736.198 where: short stacking energy: -314.937 Base-Backbone interact. energy: -1.578 local terms energy: -349.546986 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -103.389 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -999.261093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.261093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.315796 (E_RNA) where: Base-Base interactions energy: -672.720 where: short stacking energy: -294.772 Base-Backbone interact. energy: -0.350 local terms energy: -327.245257 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -920.067726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.067726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.565414 (E_RNA) where: Base-Base interactions energy: -624.200 where: short stacking energy: -267.794 Base-Backbone interact. energy: -1.187 local terms energy: -295.178622 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -826.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.596511 (E_RNA) where: Base-Base interactions energy: -563.738 where: short stacking energy: -249.102 Base-Backbone interact. energy: -0.325 local terms energy: -264.533441 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -830.546159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.379451 (E_RNA) where: Base-Base interactions energy: -533.749 where: short stacking energy: -234.798 Base-Backbone interact. energy: 0.188 local terms energy: -297.817914 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -758.334812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.334812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.850485 (E_RNA) where: Base-Base interactions energy: -486.167 where: short stacking energy: -217.984 Base-Backbone interact. energy: 3.281 local terms energy: -275.964749 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -680.533529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.533529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.341160 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.912 local terms energy: -249.240269 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1246.644905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.644905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.031554 (E_RNA) where: Base-Base interactions energy: -857.294 where: short stacking energy: -351.553 Base-Backbone interact. energy: -1.918 local terms energy: -387.820029 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -113.471 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1234.635999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.635999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.299774 (E_RNA) where: Base-Base interactions energy: -861.267 where: short stacking energy: -360.138 Base-Backbone interact. energy: -0.208 local terms energy: -373.825246 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -78.555 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -113.287 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1135.877166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.877166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.608544 (E_RNA) where: Base-Base interactions energy: -762.153 where: short stacking energy: -326.767 Base-Backbone interact. energy: -1.101 local terms energy: -373.354312 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1136.426627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.426627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.632130 (E_RNA) where: Base-Base interactions energy: -776.423 where: short stacking energy: -324.288 Base-Backbone interact. energy: -0.239 local terms energy: -359.970330 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -93.115 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -977.287839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.287839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.649497 (E_RNA) where: Base-Base interactions energy: -659.197 where: short stacking energy: -288.196 Base-Backbone interact. energy: -1.512 local terms energy: -316.941335 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -86.934 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -947.260263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.260263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.103827 (E_RNA) where: Base-Base interactions energy: -631.286 where: short stacking energy: -276.785 Base-Backbone interact. energy: -1.232 local terms energy: -315.586019 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -892.967172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.967172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.574266 (E_RNA) where: Base-Base interactions energy: -604.279 where: short stacking energy: -263.897 Base-Backbone interact. energy: -0.834 local terms energy: -289.461211 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -829.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.738551 (E_RNA) where: Base-Base interactions energy: -543.367 where: short stacking energy: -226.610 Base-Backbone interact. energy: -1.790 local terms energy: -284.581571 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -698.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.405486 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -197.538 Base-Backbone interact. energy: 1.600 local terms energy: -244.160389 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -679.554357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.403363 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.941 local terms energy: -246.330824 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1262.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.277926 (E_RNA) where: Base-Base interactions energy: -866.773 where: short stacking energy: -374.890 Base-Backbone interact. energy: -3.041 local terms energy: -393.463845 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -84.626 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -119.172 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1242.152609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.152609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.388370 (E_RNA) where: Base-Base interactions energy: -854.867 where: short stacking energy: -369.741 Base-Backbone interact. energy: -1.340 local terms energy: -386.181539 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -83.132 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -119.941 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1109.601662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.601662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.362702 (E_RNA) where: Base-Base interactions energy: -764.842 where: short stacking energy: -313.356 Base-Backbone interact. energy: -4.240 local terms energy: -341.281045 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -99.504 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1087.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.404786 (E_RNA) where: Base-Base interactions energy: -736.957 where: short stacking energy: -326.242 Base-Backbone interact. energy: -1.377 local terms energy: -350.070764 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -99.556 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1015.273305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.273305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.247981 (E_RNA) where: Base-Base interactions energy: -689.712 where: short stacking energy: -298.883 Base-Backbone interact. energy: 0.999 local terms energy: -327.534767 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -970.526606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.912200 (E_RNA) where: Base-Base interactions energy: -664.239 where: short stacking energy: -283.865 Base-Backbone interact. energy: 5.253 local terms energy: -312.926433 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -90.616 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -905.949161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.949161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.668761 (E_RNA) where: Base-Base interactions energy: -609.864 where: short stacking energy: -272.324 Base-Backbone interact. energy: -1.334 local terms energy: -296.470424 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -809.486713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.889553 (E_RNA) where: Base-Base interactions energy: -538.472 where: short stacking energy: -219.903 Base-Backbone interact. energy: -0.479 local terms energy: -270.939297 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -714.866936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.866936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.503839 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -183.041 Base-Backbone interact. energy: -3.413 local terms energy: -264.943849 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -687.287185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.287185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.593082 (E_RNA) where: Base-Base interactions energy: -454.355 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.660 local terms energy: -233.577851 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1265.381195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.381195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.773329 (E_RNA) where: Base-Base interactions energy: -872.605 where: short stacking energy: -369.065 Base-Backbone interact. energy: -5.692 local terms energy: -388.476456 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -117.598 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1211.322860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.322860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.820264 (E_RNA) where: Base-Base interactions energy: -837.219 where: short stacking energy: -346.514 Base-Backbone interact. energy: -0.990 local terms energy: -374.611464 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -112.409 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1107.247720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.247720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.565892 (E_RNA) where: Base-Base interactions energy: -751.812 where: short stacking energy: -309.289 Base-Backbone interact. energy: -0.476 local terms energy: -355.277920 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -96.265 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1066.694521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.815597 (E_RNA) where: Base-Base interactions energy: -738.360 where: short stacking energy: -309.638 Base-Backbone interact. energy: -0.384 local terms energy: -329.071301 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -72.360 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -94.997 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1079.096613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.096613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.692338 (E_RNA) where: Base-Base interactions energy: -719.156 where: short stacking energy: -314.555 Base-Backbone interact. energy: -1.057 local terms energy: -359.479336 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -71.883 flat angles C4'-P-C4' energy: -75.426 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -96.592 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -992.243493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.243493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.049766 (E_RNA) where: Base-Base interactions energy: -664.433 where: short stacking energy: -294.049 Base-Backbone interact. energy: -1.556 local terms energy: -327.060573 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -92.076 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -917.029852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.029852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.836723 (E_RNA) where: Base-Base interactions energy: -614.856 where: short stacking energy: -261.382 Base-Backbone interact. energy: -0.706 local terms energy: -302.275120 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -72.912 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -797.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.390285 (E_RNA) where: Base-Base interactions energy: -545.232 where: short stacking energy: -224.107 Base-Backbone interact. energy: 2.443 local terms energy: -255.601578 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -729.566719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.637155 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -185.690 Base-Backbone interact. energy: -2.188 local terms energy: -259.704215 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -704.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.727373 (E_RNA) where: Base-Base interactions energy: -454.871 where: short stacking energy: -189.475 Base-Backbone interact. energy: 0.157 local terms energy: -251.013903 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1281.033651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.033651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.633384 (E_RNA) where: Base-Base interactions energy: -893.527 where: short stacking energy: -369.751 Base-Backbone interact. energy: -2.125 local terms energy: -385.981947 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -119.937 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1214.381655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.381655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.884435 (E_RNA) where: Base-Base interactions energy: -836.443 where: short stacking energy: -352.328 Base-Backbone interact. energy: -1.623 local terms energy: -376.819119 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -79.210 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -109.230 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1053.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.305910 (E_RNA) where: Base-Base interactions energy: -705.624 where: short stacking energy: -307.486 Base-Backbone interact. energy: -0.795 local terms energy: -347.887280 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1095.574349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.574349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.729064 (E_RNA) where: Base-Base interactions energy: -741.661 where: short stacking energy: -322.106 Base-Backbone interact. energy: -0.917 local terms energy: -354.151001 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -98.592 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1059.855788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.855788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.846930 (E_RNA) where: Base-Base interactions energy: -729.629 where: short stacking energy: -308.565 Base-Backbone interact. energy: -1.076 local terms energy: -330.141718 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -98.207 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1031.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.864338 (E_RNA) where: Base-Base interactions energy: -718.547 where: short stacking energy: -319.949 Base-Backbone interact. energy: -0.727 local terms energy: -313.590697 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -92.637 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -938.294680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.303229 (E_RNA) where: Base-Base interactions energy: -654.208 where: short stacking energy: -261.813 Base-Backbone interact. energy: -1.933 local terms energy: -284.161800 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -771.198273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.976830 (E_RNA) where: Base-Base interactions energy: -501.459 where: short stacking energy: -216.423 Base-Backbone interact. energy: -0.870 local terms energy: -269.647824 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -763.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.332894 (E_RNA) where: Base-Base interactions energy: -492.796 where: short stacking energy: -210.034 Base-Backbone interact. energy: -1.570 local terms energy: -269.967025 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -701.640413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.640413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.793432 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -183.130 Base-Backbone interact. energy: -2.212 local terms energy: -259.640007 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1263.028793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.028793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.696013 (E_RNA) where: Base-Base interactions energy: -883.701 where: short stacking energy: -381.260 Base-Backbone interact. energy: -3.216 local terms energy: -376.778977 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -117.592 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1216.737320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.737320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.187101 (E_RNA) where: Base-Base interactions energy: -840.262 where: short stacking energy: -362.403 Base-Backbone interact. energy: -0.145 local terms energy: -376.780439 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -70.545 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -114.714 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1093.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.633438 (E_RNA) where: Base-Base interactions energy: -727.235 where: short stacking energy: -315.902 Base-Backbone interact. energy: -0.584 local terms energy: -366.815024 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -93.169 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1085.038330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.038330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.140323 (E_RNA) where: Base-Base interactions energy: -758.587 where: short stacking energy: -317.016 Base-Backbone interact. energy: 0.992 local terms energy: -328.546008 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1053.656789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.656789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.389777 (E_RNA) where: Base-Base interactions energy: -708.903 where: short stacking energy: -304.587 Base-Backbone interact. energy: -1.147 local terms energy: -344.339641 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1001.656680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.656680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.508202 (E_RNA) where: Base-Base interactions energy: -674.957 where: short stacking energy: -280.127 Base-Backbone interact. energy: -0.085 local terms energy: -327.466037 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -886.184426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.184426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.959309 (E_RNA) where: Base-Base interactions energy: -602.075 where: short stacking energy: -236.187 Base-Backbone interact. energy: -1.847 local terms energy: -283.037877 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -820.375511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.375511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.677371 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.023 local terms energy: -300.576351 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -792.285664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.285664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.557075 (E_RNA) where: Base-Base interactions energy: -543.776 where: short stacking energy: -238.885 Base-Backbone interact. energy: 1.308 local terms energy: -251.089128 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -659.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.924338 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -182.606 Base-Backbone interact. energy: -0.566 local terms energy: -224.656129 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1241.830454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.830454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.202433 (E_RNA) where: Base-Base interactions energy: -837.032 where: short stacking energy: -358.395 Base-Backbone interact. energy: -1.542 local terms energy: -403.629041 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -118.920 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1244.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.133953 (E_RNA) where: Base-Base interactions energy: -853.894 where: short stacking energy: -344.251 Base-Backbone interact. energy: -1.819 local terms energy: -389.420971 where: bonds (distance) C4'-P energy: -79.660 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -112.649 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1101.211087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.211087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.891902 (E_RNA) where: Base-Base interactions energy: -738.398 where: short stacking energy: -338.361 Base-Backbone interact. energy: -6.192 local terms energy: -357.302430 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -97.813 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1061.676630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.676630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.118971 (E_RNA) where: Base-Base interactions energy: -729.017 where: short stacking energy: -301.533 Base-Backbone interact. energy: -1.713 local terms energy: -331.388848 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -88.271 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1059.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.496552 (E_RNA) where: Base-Base interactions energy: -720.329 where: short stacking energy: -296.019 Base-Backbone interact. energy: -0.805 local terms energy: -339.362864 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -88.181 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1011.747443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.747443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.784358 (E_RNA) where: Base-Base interactions energy: -677.920 where: short stacking energy: -286.588 Base-Backbone interact. energy: -0.678 local terms energy: -334.185832 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -907.777515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.777515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.669281 (E_RNA) where: Base-Base interactions energy: -600.820 where: short stacking energy: -273.269 Base-Backbone interact. energy: -1.028 local terms energy: -306.821128 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -827.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.933687 (E_RNA) where: Base-Base interactions energy: -545.437 where: short stacking energy: -239.363 Base-Backbone interact. energy: -1.359 local terms energy: -282.137842 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -805.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.069117 (E_RNA) where: Base-Base interactions energy: -536.675 where: short stacking energy: -230.397 Base-Backbone interact. energy: -0.331 local terms energy: -269.062814 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -680.767072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.675142 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -192.038 Base-Backbone interact. energy: 4.634 local terms energy: -250.269676 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1253.827429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.827429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.475983 (E_RNA) where: Base-Base interactions energy: -861.741 where: short stacking energy: -385.352 Base-Backbone interact. energy: -2.258 local terms energy: -390.476413 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -117.423 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1242.418765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.418765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.107704 (E_RNA) where: Base-Base interactions energy: -861.993 where: short stacking energy: -365.773 Base-Backbone interact. energy: 1.020 local terms energy: -382.134335 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -115.290 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1106.477272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.477272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.509450 (E_RNA) where: Base-Base interactions energy: -756.588 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.775 local terms energy: -350.146926 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -98.180 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1077.176623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.176623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.034048 (E_RNA) where: Base-Base interactions energy: -717.480 where: short stacking energy: -303.398 Base-Backbone interact. energy: -0.307 local terms energy: -360.247304 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1073.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.610695 (E_RNA) where: Base-Base interactions energy: -722.102 where: short stacking energy: -326.769 Base-Backbone interact. energy: 6.076 local terms energy: -358.585191 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -98.701 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -984.348020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.348020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.577657 (E_RNA) where: Base-Base interactions energy: -664.544 where: short stacking energy: -275.863 Base-Backbone interact. energy: 1.485 local terms energy: -321.518583 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -928.143409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.143409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.678526 (E_RNA) where: Base-Base interactions energy: -625.572 where: short stacking energy: -280.346 Base-Backbone interact. energy: 0.902 local terms energy: -304.008673 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -808.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.105668 (E_RNA) where: Base-Base interactions energy: -521.054 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.569 local terms energy: -288.482878 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -775.332439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.332439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.372809 (E_RNA) where: Base-Base interactions energy: -515.793 where: short stacking energy: -196.476 Base-Backbone interact. energy: -1.414 local terms energy: -259.166158 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -716.885394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.885394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589182 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -201.505 Base-Backbone interact. energy: -0.829 local terms energy: -266.261404 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1269.753484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.753484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.084903 (E_RNA) where: Base-Base interactions energy: -871.403 where: short stacking energy: -363.464 Base-Backbone interact. energy: -1.394 local terms energy: -397.288450 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -82.772 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1222.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.908236 (E_RNA) where: Base-Base interactions energy: -847.226 where: short stacking energy: -370.993 Base-Backbone interact. energy: -1.140 local terms energy: -374.543071 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1109.398095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.398095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.976963 (E_RNA) where: Base-Base interactions energy: -741.446 where: short stacking energy: -325.472 Base-Backbone interact. energy: 0.166 local terms energy: -368.697421 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -79.623 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1088.237415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.237415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.535388 (E_RNA) where: Base-Base interactions energy: -743.340 where: short stacking energy: -296.373 Base-Backbone interact. energy: -1.075 local terms energy: -344.119959 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1026.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.534525 (E_RNA) where: Base-Base interactions energy: -704.642 where: short stacking energy: -310.674 Base-Backbone interact. energy: -0.140 local terms energy: -321.751883 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1009.893319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.893319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.715292 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -312.854 Base-Backbone interact. energy: 0.402 local terms energy: -318.079434 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -90.483 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -932.039607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.039607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.853403 (E_RNA) where: Base-Base interactions energy: -614.307 where: short stacking energy: -270.380 Base-Backbone interact. energy: -2.517 local terms energy: -317.029856 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -76.968 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -854.331435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.331435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.619541 (E_RNA) where: Base-Base interactions energy: -571.295 where: short stacking energy: -250.801 Base-Backbone interact. energy: 3.887 local terms energy: -288.211712 where: bonds (distance) C4'-P energy: -68.002 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -781.321507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.321507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.586348 (E_RNA) where: Base-Base interactions energy: -498.613 where: short stacking energy: -228.367 Base-Backbone interact. energy: -0.587 local terms energy: -283.386763 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -726.295282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.295282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.122285 (E_RNA) where: Base-Base interactions energy: -487.023 where: short stacking energy: -205.000 Base-Backbone interact. energy: 0.785 local terms energy: -240.884305 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1254.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.541419 (E_RNA) where: Base-Base interactions energy: -864.716 where: short stacking energy: -359.599 Base-Backbone interact. energy: -0.507 local terms energy: -390.318421 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -85.297 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -110.887 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1217.024136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.684541 (E_RNA) where: Base-Base interactions energy: -849.719 where: short stacking energy: -350.807 Base-Backbone interact. energy: -1.057 local terms energy: -366.908929 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -109.142 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1127.912777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.912777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.577076 (E_RNA) where: Base-Base interactions energy: -755.372 where: short stacking energy: -331.378 Base-Backbone interact. energy: -1.482 local terms energy: -371.722828 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -60.899 tors. eta vs tors. theta energy: -99.320 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1074.229726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.229726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.629393 (E_RNA) where: Base-Base interactions energy: -723.032 where: short stacking energy: -307.678 Base-Backbone interact. energy: 2.037 local terms energy: -353.634150 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1010.386537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.386537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.989382 (E_RNA) where: Base-Base interactions energy: -695.486 where: short stacking energy: -302.882 Base-Backbone interact. energy: -2.206 local terms energy: -313.297941 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -970.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.098602 (E_RNA) where: Base-Base interactions energy: -646.385 where: short stacking energy: -279.333 Base-Backbone interact. energy: -2.059 local terms energy: -322.653968 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -93.708 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -924.289281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.289281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.831175 (E_RNA) where: Base-Base interactions energy: -636.483 where: short stacking energy: -276.605 Base-Backbone interact. energy: -0.224 local terms energy: -288.124286 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -808.463532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.463532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.152460 (E_RNA) where: Base-Base interactions energy: -521.005 where: short stacking energy: -242.747 Base-Backbone interact. energy: 0.997 local terms energy: -290.145133 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -817.841350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.841350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.745994 (E_RNA) where: Base-Base interactions energy: -538.633 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.649 local terms energy: -279.463742 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -747.429508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.429508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.081688 (E_RNA) where: Base-Base interactions energy: -481.919 where: short stacking energy: -191.423 Base-Backbone interact. energy: -1.542 local terms energy: -264.620006 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1276.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.544873 (E_RNA) where: Base-Base interactions energy: -880.464 where: short stacking energy: -375.742 Base-Backbone interact. energy: -3.319 local terms energy: -393.762691 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -84.735 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1204.079284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.079284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.255476 (E_RNA) where: Base-Base interactions energy: -813.835 where: short stacking energy: -341.370 Base-Backbone interact. energy: -1.654 local terms energy: -388.766167 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -82.132 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -113.096 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1127.751106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.751106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.305346 (E_RNA) where: Base-Base interactions energy: -785.589 where: short stacking energy: -339.960 Base-Backbone interact. energy: -1.125 local terms energy: -341.591101 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -97.846 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1101.396057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.396057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.403560 (E_RNA) where: Base-Base interactions energy: -744.297 where: short stacking energy: -303.737 Base-Backbone interact. energy: 1.521 local terms energy: -359.626862 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -988.842529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.842529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.577189 (E_RNA) where: Base-Base interactions energy: -665.553 where: short stacking energy: -289.979 Base-Backbone interact. energy: 0.270 local terms energy: -324.293706 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -955.342427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.670029 (E_RNA) where: Base-Base interactions energy: -634.819 where: short stacking energy: -284.213 Base-Backbone interact. energy: 1.626 local terms energy: -322.477255 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -78.917 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -878.242408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.242408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.648401 (E_RNA) where: Base-Base interactions energy: -588.769 where: short stacking energy: -236.522 Base-Backbone interact. energy: -2.003 local terms energy: -287.876593 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -806.560127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.560127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.229427 (E_RNA) where: Base-Base interactions energy: -513.570 where: short stacking energy: -234.927 Base-Backbone interact. energy: 0.736 local terms energy: -295.395111 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -759.768564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.768564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.721339 (E_RNA) where: Base-Base interactions energy: -498.712 where: short stacking energy: -209.081 Base-Backbone interact. energy: -0.726 local terms energy: -262.283113 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -750.439938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.439938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.231987 (E_RNA) where: Base-Base interactions energy: -509.702 where: short stacking energy: -226.472 Base-Backbone interact. energy: -1.859 local terms energy: -240.670558 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1277.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.745171 (E_RNA) where: Base-Base interactions energy: -871.824 where: short stacking energy: -380.188 Base-Backbone interact. energy: -1.585 local terms energy: -404.336671 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -80.669 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -116.927 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1224.928532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.928532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.293834 (E_RNA) where: Base-Base interactions energy: -843.326 where: short stacking energy: -362.669 Base-Backbone interact. energy: -1.886 local terms energy: -380.081411 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -79.894 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -120.348 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1106.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.994154 (E_RNA) where: Base-Base interactions energy: -750.531 where: short stacking energy: -312.576 Base-Backbone interact. energy: -1.029 local terms energy: -356.434205 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1112.551503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.551503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.695630 (E_RNA) where: Base-Base interactions energy: -778.918 where: short stacking energy: -334.012 Base-Backbone interact. energy: -1.355 local terms energy: -332.422992 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -71.371 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -998.560115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.560115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.136787 (E_RNA) where: Base-Base interactions energy: -687.683 where: short stacking energy: -281.053 Base-Backbone interact. energy: -0.469 local terms energy: -310.984783 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -76.136 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -952.783797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.783797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.719070 (E_RNA) where: Base-Base interactions energy: -648.810 where: short stacking energy: -281.199 Base-Backbone interact. energy: -0.276 local terms energy: -304.633645 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -925.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.231485 (E_RNA) where: Base-Base interactions energy: -621.163 where: short stacking energy: -265.788 Base-Backbone interact. energy: -1.917 local terms energy: -303.152185 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -772.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161156 (E_RNA) where: Base-Base interactions energy: -503.925 where: short stacking energy: -212.828 Base-Backbone interact. energy: 0.380 local terms energy: -269.615914 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -752.922415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.922415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.522343 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -208.096 Base-Backbone interact. energy: 0.399 local terms energy: -268.288701 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -737.903090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.424351 (E_RNA) where: Base-Base interactions energy: -478.280 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.183 local terms energy: -260.961653 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1263.005004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.005004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.572160 (E_RNA) where: Base-Base interactions energy: -876.970 where: short stacking energy: -377.916 Base-Backbone interact. energy: 1.084 local terms energy: -387.685681 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -118.187 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1227.368620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.368620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.565803 (E_RNA) where: Base-Base interactions energy: -847.748 where: short stacking energy: -376.155 Base-Backbone interact. energy: 2.207 local terms energy: -383.023872 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -115.963 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1077.970570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.970570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.667004 (E_RNA) where: Base-Base interactions energy: -720.464 where: short stacking energy: -309.636 Base-Backbone interact. energy: -0.544 local terms energy: -358.658787 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -71.704 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1074.686246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.686246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.925196 (E_RNA) where: Base-Base interactions energy: -743.043 where: short stacking energy: -316.926 Base-Backbone interact. energy: 0.078 local terms energy: -331.960186 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -93.250 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1013.296951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.296951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.717250 (E_RNA) where: Base-Base interactions energy: -675.566 where: short stacking energy: -279.657 Base-Backbone interact. energy: 1.486 local terms energy: -339.636979 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -88.602 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -934.431964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.431964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.011287 (E_RNA) where: Base-Base interactions energy: -624.611 where: short stacking energy: -280.543 Base-Backbone interact. energy: 0.264 local terms energy: -310.663727 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -70.924 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -876.107634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.107634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.028592 (E_RNA) where: Base-Base interactions energy: -579.801 where: short stacking energy: -253.770 Base-Backbone interact. energy: 0.360 local terms energy: -297.587259 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -880.742518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.742518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.398908 (E_RNA) where: Base-Base interactions energy: -580.468 where: short stacking energy: -251.376 Base-Backbone interact. energy: -0.450 local terms energy: -300.480996 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -743.815017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.815017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.961398 (E_RNA) where: Base-Base interactions energy: -478.913 where: short stacking energy: -199.700 Base-Backbone interact. energy: -1.915 local terms energy: -264.133656 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -711.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.828311 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -204.688 Base-Backbone interact. energy: 1.137 local terms energy: -260.990165 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1267.637893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.637893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.036685 (E_RNA) where: Base-Base interactions energy: -869.977 where: short stacking energy: -364.625 Base-Backbone interact. energy: -2.935 local terms energy: -395.124825 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -57.718 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1222.080965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.080965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.669837 (E_RNA) where: Base-Base interactions energy: -843.172 where: short stacking energy: -358.832 Base-Backbone interact. energy: 1.898 local terms energy: -381.394986 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -79.161 flat angles C4'-P-C4' energy: -75.503 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1104.322373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.322373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.852793 (E_RNA) where: Base-Base interactions energy: -743.275 where: short stacking energy: -327.002 Base-Backbone interact. energy: -0.856 local terms energy: -360.722055 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -101.184 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1017.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.185919 (E_RNA) where: Base-Base interactions energy: -685.831 where: short stacking energy: -302.880 Base-Backbone interact. energy: -0.827 local terms energy: -331.527904 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -91.271 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1049.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.742101 (E_RNA) where: Base-Base interactions energy: -713.680 where: short stacking energy: -279.200 Base-Backbone interact. energy: 1.021 local terms energy: -337.083589 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -935.789972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.789972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.434406 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -263.614 Base-Backbone interact. energy: 0.089 local terms energy: -323.656352 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -83.227 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -909.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.692308 (E_RNA) where: Base-Base interactions energy: -610.469 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.601 local terms energy: -298.622286 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -873.305025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.305025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.988666 (E_RNA) where: Base-Base interactions energy: -579.220 where: short stacking energy: -242.028 Base-Backbone interact. energy: -1.598 local terms energy: -293.170684 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -777.688227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.688227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.532001 (E_RNA) where: Base-Base interactions energy: -512.056 where: short stacking energy: -219.551 Base-Backbone interact. energy: -2.083 local terms energy: -264.392655 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -673.903274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.903274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.780626 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -187.120 Base-Backbone interact. energy: 0.672 local terms energy: -240.507973 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1254.941434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.941434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.656695 (E_RNA) where: Base-Base interactions energy: -854.142 where: short stacking energy: -362.741 Base-Backbone interact. energy: -0.801 local terms energy: -400.713935 where: bonds (distance) C4'-P energy: -75.584 bonds (distance) P-C4' energy: -76.907 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1227.682193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.682193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.049915 (E_RNA) where: Base-Base interactions energy: -865.309 where: short stacking energy: -360.216 Base-Backbone interact. energy: -0.222 local terms energy: -362.518873 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -112.558 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1098.381158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.381158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.755639 (E_RNA) where: Base-Base interactions energy: -736.006 where: short stacking energy: -322.591 Base-Backbone interact. energy: -0.801 local terms energy: -361.948329 where: bonds (distance) C4'-P energy: -66.478 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1030.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.834599 (E_RNA) where: Base-Base interactions energy: -688.280 where: short stacking energy: -287.083 Base-Backbone interact. energy: -0.838 local terms energy: -341.715732 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1066.606064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.606064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.197609 (E_RNA) where: Base-Base interactions energy: -711.799 where: short stacking energy: -314.465 Base-Backbone interact. energy: -1.283 local terms energy: -354.115286 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -100.544 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -949.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.096948 (E_RNA) where: Base-Base interactions energy: -642.613 where: short stacking energy: -280.384 Base-Backbone interact. energy: -1.405 local terms energy: -309.078725 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -910.304186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.931193 (E_RNA) where: Base-Base interactions energy: -588.913 where: short stacking energy: -252.934 Base-Backbone interact. energy: 1.406 local terms energy: -323.423626 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -875.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.496202 (E_RNA) where: Base-Base interactions energy: -586.783 where: short stacking energy: -244.850 Base-Backbone interact. energy: 0.148 local terms energy: -289.861886 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -66.163 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -766.756889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.756889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.498400 (E_RNA) where: Base-Base interactions energy: -503.108 where: short stacking energy: -213.203 Base-Backbone interact. energy: 1.610 local terms energy: -266.000695 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -661.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.676089 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -176.669 Base-Backbone interact. energy: 2.308 local terms energy: -228.592198 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1271.202237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.202237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.707008 (E_RNA) where: Base-Base interactions energy: -879.157 where: short stacking energy: -366.820 Base-Backbone interact. energy: -1.519 local terms energy: -391.031006 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1240.159255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.159255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.036609 (E_RNA) where: Base-Base interactions energy: -857.228 where: short stacking energy: -341.090 Base-Backbone interact. energy: -1.607 local terms energy: -382.201629 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -108.583 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1090.153793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.153793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.000249 (E_RNA) where: Base-Base interactions energy: -739.659 where: short stacking energy: -312.556 Base-Backbone interact. energy: -0.280 local terms energy: -351.060943 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -96.805 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1081.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.028461 (E_RNA) where: Base-Base interactions energy: -736.427 where: short stacking energy: -314.110 Base-Backbone interact. energy: -0.289 local terms energy: -345.311816 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1021.656392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.656392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.202883 (E_RNA) where: Base-Base interactions energy: -696.739 where: short stacking energy: -301.713 Base-Backbone interact. energy: 0.037 local terms energy: -325.500539 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -87.264 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -983.376515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.376515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.818929 (E_RNA) where: Base-Base interactions energy: -659.967 where: short stacking energy: -273.632 Base-Backbone interact. energy: -0.382 local terms energy: -323.469563 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -919.662750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.662750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.732970 (E_RNA) where: Base-Base interactions energy: -638.392 where: short stacking energy: -258.544 Base-Backbone interact. energy: -1.149 local terms energy: -281.192232 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -809.533146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.533146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.777912 (E_RNA) where: Base-Base interactions energy: -535.379 where: short stacking energy: -229.403 Base-Backbone interact. energy: -2.175 local terms energy: -273.224249 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -786.558348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.558348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.047317 (E_RNA) where: Base-Base interactions energy: -513.567 where: short stacking energy: -216.438 Base-Backbone interact. energy: -0.711 local terms energy: -272.769165 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -683.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.356924 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -185.118 Base-Backbone interact. energy: 0.247 local terms energy: -246.945348 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1264.006392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.006392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.262689 (E_RNA) where: Base-Base interactions energy: -879.203 where: short stacking energy: -372.289 Base-Backbone interact. energy: -1.752 local terms energy: -385.307727 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -120.458 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1232.682398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.682398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.951635 (E_RNA) where: Base-Base interactions energy: -853.547 where: short stacking energy: -368.774 Base-Backbone interact. energy: -1.067 local terms energy: -378.337157 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -116.657 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1087.853602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.853602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.639990 (E_RNA) where: Base-Base interactions energy: -746.509 where: short stacking energy: -329.949 Base-Backbone interact. energy: -0.502 local terms energy: -341.628381 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -72.072 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -96.867 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1072.965443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.965443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.994414 (E_RNA) where: Base-Base interactions energy: -732.687 where: short stacking energy: -323.097 Base-Backbone interact. energy: 2.315 local terms energy: -343.622722 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -98.594 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -999.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.509500 (E_RNA) where: Base-Base interactions energy: -662.480 where: short stacking energy: -290.620 Base-Backbone interact. energy: 0.443 local terms energy: -340.472309 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -90.218 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -947.104556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.104556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.411944 (E_RNA) where: Base-Base interactions energy: -649.031 where: short stacking energy: -267.220 Base-Backbone interact. energy: 2.187 local terms energy: -301.567591 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -917.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.629765 (E_RNA) where: Base-Base interactions energy: -615.999 where: short stacking energy: -264.283 Base-Backbone interact. energy: -1.174 local terms energy: -301.457035 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -805.300007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.300007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.114141 (E_RNA) where: Base-Base interactions energy: -528.599 where: short stacking energy: -241.808 Base-Backbone interact. energy: -0.443 local terms energy: -277.071676 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -702.223434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.223434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.940891 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -198.130 Base-Backbone interact. energy: -1.918 local terms energy: -253.210853 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -770.505798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.505798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.993808 (E_RNA) where: Base-Base interactions energy: -521.402 where: short stacking energy: -217.969 Base-Backbone interact. energy: -0.445 local terms energy: -250.146963 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1265.472661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.472661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.049484 (E_RNA) where: Base-Base interactions energy: -876.623 where: short stacking energy: -362.048 Base-Backbone interact. energy: -1.968 local terms energy: -388.458532 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -121.051 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1245.927598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.927598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.450648 (E_RNA) where: Base-Base interactions energy: -866.456 where: short stacking energy: -362.127 Base-Backbone interact. energy: 0.281 local terms energy: -380.275541 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1104.349288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.349288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.822421 (E_RNA) where: Base-Base interactions energy: -745.714 where: short stacking energy: -324.111 Base-Backbone interact. energy: 1.556 local terms energy: -360.664503 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -81.118 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1050.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.841134 (E_RNA) where: Base-Base interactions energy: -717.639 where: short stacking energy: -317.291 Base-Backbone interact. energy: 0.638 local terms energy: -334.839860 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1024.244915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.244915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.973386 (E_RNA) where: Base-Base interactions energy: -693.823 where: short stacking energy: -295.207 Base-Backbone interact. energy: -0.808 local terms energy: -330.342675 where: bonds (distance) C4'-P energy: -74.086 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -979.854766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.854766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.313845 (E_RNA) where: Base-Base interactions energy: -669.210 where: short stacking energy: -279.007 Base-Backbone interact. energy: -0.861 local terms energy: -310.242394 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -921.934890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.934890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.519464 (E_RNA) where: Base-Base interactions energy: -615.535 where: short stacking energy: -266.243 Base-Backbone interact. energy: -0.304 local terms energy: -307.679732 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -67.307 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -836.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.276325 (E_RNA) where: Base-Base interactions energy: -555.742 where: short stacking energy: -238.609 Base-Backbone interact. energy: 4.759 local terms energy: -286.292522 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -696.341154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.341154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.713402 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -204.482 Base-Backbone interact. energy: 3.303 local terms energy: -262.628500 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -745.494494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.494494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.391640 (E_RNA) where: Base-Base interactions energy: -487.160 where: short stacking energy: -225.007 Base-Backbone interact. energy: 0.952 local terms energy: -262.183497 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1265.862104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.862104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.635010 (E_RNA) where: Base-Base interactions energy: -865.302 where: short stacking energy: -376.938 Base-Backbone interact. energy: -2.423 local terms energy: -398.909812 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -56.698 tors. eta vs tors. theta energy: -119.112 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1268.848205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.848205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.315801 (E_RNA) where: Base-Base interactions energy: -864.341 where: short stacking energy: -372.908 Base-Backbone interact. energy: -3.746 local terms energy: -401.228625 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -79.384 flat angles P-C4'-P energy: -62.557 tors. eta vs tors. theta energy: -116.118 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1094.244795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.244795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.537810 (E_RNA) where: Base-Base interactions energy: -732.334 where: short stacking energy: -314.842 Base-Backbone interact. energy: -0.548 local terms energy: -361.655257 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1056.068610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.068610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.004258 (E_RNA) where: Base-Base interactions energy: -706.960 where: short stacking energy: -317.032 Base-Backbone interact. energy: -0.501 local terms energy: -349.542854 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -100.046 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1025.121443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.121443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.462371 (E_RNA) where: Base-Base interactions energy: -689.853 where: short stacking energy: -293.047 Base-Backbone interact. energy: -0.404 local terms energy: -335.204737 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -90.981 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -984.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.594410 (E_RNA) where: Base-Base interactions energy: -664.643 where: short stacking energy: -299.741 Base-Backbone interact. energy: 3.206 local terms energy: -324.156981 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -84.031 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -909.846224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.560508 (E_RNA) where: Base-Base interactions energy: -609.300 where: short stacking energy: -271.406 Base-Backbone interact. energy: -0.403 local terms energy: -301.857491 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -823.993449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.993449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.799847 (E_RNA) where: Base-Base interactions energy: -553.228 where: short stacking energy: -235.068 Base-Backbone interact. energy: 2.667 local terms energy: -274.238942 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -768.548005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.548005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.975535 (E_RNA) where: Base-Base interactions energy: -523.957 where: short stacking energy: -208.294 Base-Backbone interact. energy: 0.442 local terms energy: -246.460375 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -640.278964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.278964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814672 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -173.597 Base-Backbone interact. energy: 2.192 local terms energy: -250.253474 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -69.698 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1274.270204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.270204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.446270 (E_RNA) where: Base-Base interactions energy: -869.193 where: short stacking energy: -349.320 Base-Backbone interact. energy: 0.992 local terms energy: -408.245410 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -72.141 flat angles C4'-P-C4' energy: -81.122 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -120.144 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1245.066507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.066507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.850832 (E_RNA) where: Base-Base interactions energy: -860.951 where: short stacking energy: -367.893 Base-Backbone interact. energy: -0.610 local terms energy: -384.290403 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -81.609 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -115.943 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1104.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.048498 (E_RNA) where: Base-Base interactions energy: -738.995 where: short stacking energy: -332.073 Base-Backbone interact. energy: -0.251 local terms energy: -365.802369 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -103.037 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1028.708890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.708890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.548270 (E_RNA) where: Base-Base interactions energy: -698.690 where: short stacking energy: -294.753 Base-Backbone interact. energy: 0.696 local terms energy: -331.554065 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1062.553698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.553698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.007679 (E_RNA) where: Base-Base interactions energy: -724.595 where: short stacking energy: -308.984 Base-Backbone interact. energy: 0.150 local terms energy: -338.562811 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -88.378 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -954.655728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.655728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.348369 (E_RNA) where: Base-Base interactions energy: -638.459 where: short stacking energy: -290.658 Base-Backbone interact. energy: -0.836 local terms energy: -316.053087 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -911.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.515218 (E_RNA) where: Base-Base interactions energy: -629.921 where: short stacking energy: -274.230 Base-Backbone interact. energy: 0.596 local terms energy: -283.190002 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -74.579 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -808.116482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.116482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.149059 (E_RNA) where: Base-Base interactions energy: -541.835 where: short stacking energy: -242.274 Base-Backbone interact. energy: 0.648 local terms energy: -267.962617 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -744.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.880408 (E_RNA) where: Base-Base interactions energy: -500.302 where: short stacking energy: -217.876 Base-Backbone interact. energy: -0.349 local terms energy: -244.229265 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -683.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.928997 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -187.698 Base-Backbone interact. energy: -0.427 local terms energy: -241.330446 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1264.519849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.519849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.071898 (E_RNA) where: Base-Base interactions energy: -881.043 where: short stacking energy: -363.172 Base-Backbone interact. energy: 1.285 local terms energy: -387.313818 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -117.587 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1250.539324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.539324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.980633 (E_RNA) where: Base-Base interactions energy: -860.725 where: short stacking energy: -377.059 Base-Backbone interact. energy: 0.119 local terms energy: -390.374274 where: bonds (distance) C4'-P energy: -77.833 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -114.901 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1109.910502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.910502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.177210 (E_RNA) where: Base-Base interactions energy: -758.040 where: short stacking energy: -331.379 Base-Backbone interact. energy: 1.329 local terms energy: -353.466615 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -94.498 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1015.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.358782 (E_RNA) where: Base-Base interactions energy: -673.955 where: short stacking energy: -298.516 Base-Backbone interact. energy: -1.671 local terms energy: -340.732712 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1025.559947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.559947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.105778 (E_RNA) where: Base-Base interactions energy: -704.059 where: short stacking energy: -297.772 Base-Backbone interact. energy: -1.886 local terms energy: -321.160745 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -944.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.286842 (E_RNA) where: Base-Base interactions energy: -634.995 where: short stacking energy: -280.331 Base-Backbone interact. energy: 0.798 local terms energy: -313.090410 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -939.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.301971 (E_RNA) where: Base-Base interactions energy: -650.905 where: short stacking energy: -275.777 Base-Backbone interact. energy: -0.228 local terms energy: -289.169341 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -845.427742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.427742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.581491 (E_RNA) where: Base-Base interactions energy: -575.096 where: short stacking energy: -227.587 Base-Backbone interact. energy: -0.428 local terms energy: -271.057179 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -748.897989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.897989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.154359 (E_RNA) where: Base-Base interactions energy: -486.355 where: short stacking energy: -215.023 Base-Backbone interact. energy: 1.020 local terms energy: -265.819548 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -675.394292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.394292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.680224 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -196.563 Base-Backbone interact. energy: -0.584 local terms energy: -240.506345 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1249.366504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.366504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.792096 (E_RNA) where: Base-Base interactions energy: -863.837 where: short stacking energy: -370.771 Base-Backbone interact. energy: -1.861 local terms energy: -386.094544 where: bonds (distance) C4'-P energy: -71.911 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -114.902 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1266.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.406924 (E_RNA) where: Base-Base interactions energy: -897.560 where: short stacking energy: -370.791 Base-Backbone interact. energy: -0.780 local terms energy: -369.067400 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -112.090 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1129.038978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.038978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.413175 (E_RNA) where: Base-Base interactions energy: -772.002 where: short stacking energy: -339.479 Base-Backbone interact. energy: 0.489 local terms energy: -357.900309 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1066.687308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.653234 (E_RNA) where: Base-Base interactions energy: -739.756 where: short stacking energy: -299.553 Base-Backbone interact. energy: -2.401 local terms energy: -328.495659 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1016.568595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.568595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.857836 (E_RNA) where: Base-Base interactions energy: -674.013 where: short stacking energy: -302.456 Base-Backbone interact. energy: -1.407 local terms energy: -342.437268 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -93.025 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -987.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.527244 (E_RNA) where: Base-Base interactions energy: -661.522 where: short stacking energy: -289.275 Base-Backbone interact. energy: -0.816 local terms energy: -325.189324 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -914.357518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.754891 (E_RNA) where: Base-Base interactions energy: -630.401 where: short stacking energy: -267.665 Base-Backbone interact. energy: 0.730 local terms energy: -285.083604 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -876.292182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.986953 (E_RNA) where: Base-Base interactions energy: -595.229 where: short stacking energy: -247.782 Base-Backbone interact. energy: -0.912 local terms energy: -281.845652 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -758.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.346698 (E_RNA) where: Base-Base interactions energy: -499.962 where: short stacking energy: -207.945 Base-Backbone interact. energy: -0.525 local terms energy: -258.859172 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -683.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.532296 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -177.388 Base-Backbone interact. energy: 0.896 local terms energy: -261.264172 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1272.821980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.821980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.066937 (E_RNA) where: Base-Base interactions energy: -883.593 where: short stacking energy: -370.984 Base-Backbone interact. energy: -1.387 local terms energy: -388.086620 where: bonds (distance) C4'-P energy: -77.069 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -54.788 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1224.721003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.721003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.332612 (E_RNA) where: Base-Base interactions energy: -846.089 where: short stacking energy: -357.275 Base-Backbone interact. energy: -0.641 local terms energy: -378.602438 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -120.880 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1128.008657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.008657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.593024 (E_RNA) where: Base-Base interactions energy: -768.056 where: short stacking energy: -329.023 Base-Backbone interact. energy: -1.838 local terms energy: -361.699713 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -77.066 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -99.531 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1111.745485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.745485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.313251 (E_RNA) where: Base-Base interactions energy: -745.896 where: short stacking energy: -324.321 Base-Backbone interact. energy: -0.210 local terms energy: -366.206894 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -64.949 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -109.236 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1002.631316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.442868 (E_RNA) where: Base-Base interactions energy: -685.474 where: short stacking energy: -305.895 Base-Backbone interact. energy: 1.592 local terms energy: -319.560772 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -80.706 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -950.905683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.905683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.668432 (E_RNA) where: Base-Base interactions energy: -642.330 where: short stacking energy: -276.041 Base-Backbone interact. energy: 0.231 local terms energy: -310.569271 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -907.917807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.917807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.021924 (E_RNA) where: Base-Base interactions energy: -609.984 where: short stacking energy: -254.910 Base-Backbone interact. energy: 2.962 local terms energy: -302.000475 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -874.875831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.875831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.631980 (E_RNA) where: Base-Base interactions energy: -597.032 where: short stacking energy: -263.753 Base-Backbone interact. energy: -0.643 local terms energy: -277.957715 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -765.960251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.960251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.615097 (E_RNA) where: Base-Base interactions energy: -516.781 where: short stacking energy: -208.573 Base-Backbone interact. energy: -1.752 local terms energy: -249.081678 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -659.359708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.359708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.225607 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -179.147 Base-Backbone interact. energy: 2.591 local terms energy: -238.466867 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1255.322991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.322991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.276915 (E_RNA) where: Base-Base interactions energy: -855.393 where: short stacking energy: -370.656 Base-Backbone interact. energy: -1.466 local terms energy: -399.417542 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -85.955 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -115.249 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1211.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.566576 (E_RNA) where: Base-Base interactions energy: -838.738 where: short stacking energy: -345.031 Base-Backbone interact. energy: -0.308 local terms energy: -372.520266 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -107.345 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1141.120996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.120996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.657569 (E_RNA) where: Base-Base interactions energy: -774.649 where: short stacking energy: -335.367 Base-Backbone interact. energy: -0.919 local terms energy: -368.089734 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -73.293 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -103.055 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1077.586211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.586211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.292146 (E_RNA) where: Base-Base interactions energy: -746.808 where: short stacking energy: -332.374 Base-Backbone interact. energy: -0.815 local terms energy: -330.668837 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1001.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.093162 (E_RNA) where: Base-Base interactions energy: -682.771 where: short stacking energy: -281.065 Base-Backbone interact. energy: -0.625 local terms energy: -320.697039 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -940.146980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.146980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.775341 (E_RNA) where: Base-Base interactions energy: -640.896 where: short stacking energy: -255.167 Base-Backbone interact. energy: -1.267 local terms energy: -298.612081 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -74.025 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -911.687904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.687904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.801643 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -257.547 Base-Backbone interact. energy: -0.541 local terms energy: -312.853463 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -72.955 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -946.581618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.581618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.243574 (E_RNA) where: Base-Base interactions energy: -621.717 where: short stacking energy: -273.391 Base-Backbone interact. energy: -2.386 local terms energy: -323.140707 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -81.542 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -789.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.594680 (E_RNA) where: Base-Base interactions energy: -553.753 where: short stacking energy: -220.926 Base-Backbone interact. energy: 0.652 local terms energy: -237.493799 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -692.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.386711 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -210.594 Base-Backbone interact. energy: -0.924 local terms energy: -243.174125 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1270.340225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.340225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.660291 (E_RNA) where: Base-Base interactions energy: -870.007 where: short stacking energy: -377.733 Base-Backbone interact. energy: -0.843 local terms energy: -399.810545 where: bonds (distance) C4'-P energy: -71.246 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -57.975 tors. eta vs tors. theta energy: -115.988 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1224.616512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.616512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.861092 (E_RNA) where: Base-Base interactions energy: -836.699 where: short stacking energy: -369.633 Base-Backbone interact. energy: 1.708 local terms energy: -389.870296 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -114.594 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1125.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.765132 (E_RNA) where: Base-Base interactions energy: -793.083 where: short stacking energy: -339.266 Base-Backbone interact. energy: -1.250 local terms energy: -333.432035 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -105.443 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1063.575104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.575104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.302750 (E_RNA) where: Base-Base interactions energy: -712.724 where: short stacking energy: -329.443 Base-Backbone interact. energy: -1.226 local terms energy: -350.352714 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -100.134 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1064.448612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.448612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.717941 (E_RNA) where: Base-Base interactions energy: -718.932 where: short stacking energy: -304.836 Base-Backbone interact. energy: -0.875 local terms energy: -344.910019 where: bonds (distance) C4'-P energy: -69.765 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -939.040716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.040716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.985663 (E_RNA) where: Base-Base interactions energy: -603.353 where: short stacking energy: -262.565 Base-Backbone interact. energy: -0.183 local terms energy: -336.449445 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -930.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.077388 (E_RNA) where: Base-Base interactions energy: -619.199 where: short stacking energy: -272.071 Base-Backbone interact. energy: -1.841 local terms energy: -310.036850 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -897.833693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.833693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.496081 (E_RNA) where: Base-Base interactions energy: -591.759 where: short stacking energy: -240.314 Base-Backbone interact. energy: -0.588 local terms energy: -307.149371 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -714.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.272954 (E_RNA) where: Base-Base interactions energy: -448.439 where: short stacking energy: -198.074 Base-Backbone interact. energy: 1.903 local terms energy: -268.737552 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -733.890809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.890809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.570750 (E_RNA) where: Base-Base interactions energy: -491.115 where: short stacking energy: -200.179 Base-Backbone interact. energy: -1.327 local terms energy: -242.128989 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1257.508612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.181917 (E_RNA) where: Base-Base interactions energy: -863.858 where: short stacking energy: -382.129 Base-Backbone interact. energy: -1.075 local terms energy: -393.249335 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -115.941 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1219.826949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.826949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.304245 (E_RNA) where: Base-Base interactions energy: -833.983 where: short stacking energy: -342.344 Base-Backbone interact. energy: -1.306 local terms energy: -385.015721 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -113.952 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1123.315738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.315738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.986407 (E_RNA) where: Base-Base interactions energy: -758.995 where: short stacking energy: -339.231 Base-Backbone interact. energy: -0.636 local terms energy: -365.355610 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -105.540 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1068.042692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.042692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.598943 (E_RNA) where: Base-Base interactions energy: -711.651 where: short stacking energy: -301.953 Base-Backbone interact. energy: 0.873 local terms energy: -357.820813 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1025.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.977330 (E_RNA) where: Base-Base interactions energy: -695.028 where: short stacking energy: -283.151 Base-Backbone interact. energy: -0.723 local terms energy: -330.226219 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -953.096541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.096541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.166258 (E_RNA) where: Base-Base interactions energy: -640.135 where: short stacking energy: -287.234 Base-Backbone interact. energy: -0.918 local terms energy: -313.113466 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -77.314 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -905.435869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.435869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.497864 (E_RNA) where: Base-Base interactions energy: -621.037 where: short stacking energy: -257.815 Base-Backbone interact. energy: -2.539 local terms energy: -282.921842 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -866.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.830383 (E_RNA) where: Base-Base interactions energy: -581.831 where: short stacking energy: -266.722 Base-Backbone interact. energy: -1.476 local terms energy: -284.522742 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -697.747769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.747769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.989311 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -213.045 Base-Backbone interact. energy: -1.565 local terms energy: -259.677139 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -708.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.460167 (E_RNA) where: Base-Base interactions energy: -460.161 where: short stacking energy: -193.341 Base-Backbone interact. energy: -1.322 local terms energy: -247.977279 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1247.055346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.055346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.416504 (E_RNA) where: Base-Base interactions energy: -848.463 where: short stacking energy: -362.081 Base-Backbone interact. energy: -1.038 local terms energy: -398.915324 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -82.654 flat angles P-C4'-P energy: -56.594 tors. eta vs tors. theta energy: -115.384 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1247.473082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.473082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.894787 (E_RNA) where: Base-Base interactions energy: -864.274 where: short stacking energy: -362.093 Base-Backbone interact. energy: -0.173 local terms energy: -383.447798 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -74.686 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -121.758 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1103.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.450107 (E_RNA) where: Base-Base interactions energy: -729.256 where: short stacking energy: -322.544 Base-Backbone interact. energy: -1.826 local terms energy: -373.368742 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -105.054 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1071.976514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.976514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.637198 (E_RNA) where: Base-Base interactions energy: -720.006 where: short stacking energy: -321.155 Base-Backbone interact. energy: -1.647 local terms energy: -350.984085 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -991.384456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.384456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.767982 (E_RNA) where: Base-Base interactions energy: -663.801 where: short stacking energy: -290.459 Base-Backbone interact. energy: -1.137 local terms energy: -326.829909 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -950.531438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.531438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.872580 (E_RNA) where: Base-Base interactions energy: -633.592 where: short stacking energy: -286.769 Base-Backbone interact. energy: -0.386 local terms energy: -318.895390 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -897.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.466388 (E_RNA) where: Base-Base interactions energy: -611.169 where: short stacking energy: -265.333 Base-Backbone interact. energy: 1.267 local terms energy: -289.563811 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -875.854259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.854259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.674527 (E_RNA) where: Base-Base interactions energy: -596.668 where: short stacking energy: -267.598 Base-Backbone interact. energy: 1.985 local terms energy: -281.990710 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -742.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.721792 (E_RNA) where: Base-Base interactions energy: -487.972 where: short stacking energy: -201.887 Base-Backbone interact. energy: -1.554 local terms energy: -253.196045 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -697.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.719787 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.918 local terms energy: -262.680972 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1236.470531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.470531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.634479 (E_RNA) where: Base-Base interactions energy: -840.283 where: short stacking energy: -361.461 Base-Backbone interact. energy: -1.138 local terms energy: -395.213984 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -77.961 flat angles C4'-P-C4' energy: -84.959 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1239.362395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.362395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.329979 (E_RNA) where: Base-Base interactions energy: -858.939 where: short stacking energy: -377.574 Base-Backbone interact. energy: -1.941 local terms energy: -379.449985 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -114.419 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1110.341439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.341439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.546712 (E_RNA) where: Base-Base interactions energy: -736.594 where: short stacking energy: -321.219 Base-Backbone interact. energy: -1.357 local terms energy: -373.596091 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -103.966 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1066.440680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.909391 (E_RNA) where: Base-Base interactions energy: -714.838 where: short stacking energy: -318.196 Base-Backbone interact. energy: -0.711 local terms energy: -351.360618 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -96.123 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1008.027804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.027804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.235374 (E_RNA) where: Base-Base interactions energy: -676.946 where: short stacking energy: -287.164 Base-Backbone interact. energy: -1.498 local terms energy: -329.790547 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -954.678254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.678254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.718264 (E_RNA) where: Base-Base interactions energy: -670.160 where: short stacking energy: -281.771 Base-Backbone interact. energy: 0.586 local terms energy: -286.144828 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -82.152 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -908.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.508253 (E_RNA) where: Base-Base interactions energy: -604.999 where: short stacking energy: -278.330 Base-Backbone interact. energy: 0.419 local terms energy: -304.928247 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -879.607592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.607592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.382085 (E_RNA) where: Base-Base interactions energy: -605.097 where: short stacking energy: -250.596 Base-Backbone interact. energy: -1.373 local terms energy: -273.911602 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -701.785016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.785016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.419467 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -200.289 Base-Backbone interact. energy: 0.556 local terms energy: -252.633136 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -642.807258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.807258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.866138 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -170.470 Base-Backbone interact. energy: 3.888 local terms energy: -262.629026 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1232.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.537870 (E_RNA) where: Base-Base interactions energy: -840.790 where: short stacking energy: -375.497 Base-Backbone interact. energy: -0.163 local terms energy: -391.584335 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -112.760 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1233.500550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.500550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.863014 (E_RNA) where: Base-Base interactions energy: -854.732 where: short stacking energy: -379.921 Base-Backbone interact. energy: -1.780 local terms energy: -377.350564 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -115.401 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1098.613254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.613254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.939490 (E_RNA) where: Base-Base interactions energy: -752.886 where: short stacking energy: -324.560 Base-Backbone interact. energy: -0.545 local terms energy: -345.508336 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -97.949 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1065.250642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.250642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.564438 (E_RNA) where: Base-Base interactions energy: -728.786 where: short stacking energy: -323.752 Base-Backbone interact. energy: -0.886 local terms energy: -335.892263 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -101.437 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1001.040651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.040651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.538572 (E_RNA) where: Base-Base interactions energy: -666.713 where: short stacking energy: -297.282 Base-Backbone interact. energy: -0.399 local terms energy: -334.426653 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -97.048 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -973.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.323881 (E_RNA) where: Base-Base interactions energy: -669.590 where: short stacking energy: -295.688 Base-Backbone interact. energy: -0.700 local terms energy: -306.034464 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -952.698163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.698163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.171969 (E_RNA) where: Base-Base interactions energy: -636.439 where: short stacking energy: -283.562 Base-Backbone interact. energy: -0.965 local terms energy: -316.768064 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -85.165 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -916.060123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.060123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.616960 (E_RNA) where: Base-Base interactions energy: -623.682 where: short stacking energy: -261.963 Base-Backbone interact. energy: -0.817 local terms energy: -292.117878 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -700.535457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.535457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.302838 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -193.202 Base-Backbone interact. energy: -0.709 local terms energy: -262.452899 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -680.633920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.633920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.140793 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -186.355 Base-Backbone interact. energy: -2.746 local terms energy: -238.651243 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1228.304101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.304101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.492538 (E_RNA) where: Base-Base interactions energy: -841.414 where: short stacking energy: -356.574 Base-Backbone interact. energy: -0.920 local terms energy: -386.158590 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -75.163 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -111.441 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1240.968868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.968868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.461303 (E_RNA) where: Base-Base interactions energy: -862.171 where: short stacking energy: -365.407 Base-Backbone interact. energy: -0.893 local terms energy: -378.397410 where: bonds (distance) C4'-P energy: -70.791 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -81.107 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -106.985 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1137.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.663153 (E_RNA) where: Base-Base interactions energy: -778.152 where: short stacking energy: -336.744 Base-Backbone interact. energy: 0.823 local terms energy: -360.334366 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -96.211 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1057.949432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.949432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.275655 (E_RNA) where: Base-Base interactions energy: -706.924 where: short stacking energy: -318.921 Base-Backbone interact. energy: -0.458 local terms energy: -350.893724 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1001.818498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.818498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.429085 (E_RNA) where: Base-Base interactions energy: -662.279 where: short stacking energy: -289.504 Base-Backbone interact. energy: -1.541 local terms energy: -338.609772 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -74.076 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -90.976 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -960.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.318509 (E_RNA) where: Base-Base interactions energy: -638.852 where: short stacking energy: -287.670 Base-Backbone interact. energy: 4.199 local terms energy: -326.665546 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -81.554 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -945.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.166211 (E_RNA) where: Base-Base interactions energy: -632.945 where: short stacking energy: -254.280 Base-Backbone interact. energy: -1.292 local terms energy: -311.929656 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -791.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.305678 (E_RNA) where: Base-Base interactions energy: -534.905 where: short stacking energy: -224.794 Base-Backbone interact. energy: -0.120 local terms energy: -257.281109 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -679.312695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.312695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.390194 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -199.088 Base-Backbone interact. energy: -1.063 local terms energy: -261.468905 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -671.492143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.492143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.720420 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -177.012 Base-Backbone interact. energy: -0.427 local terms energy: -246.363504 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1244.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.447115 (E_RNA) where: Base-Base interactions energy: -851.442 where: short stacking energy: -363.802 Base-Backbone interact. energy: -0.333 local terms energy: -392.672244 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -115.285 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1244.684269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.684269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.281533 (E_RNA) where: Base-Base interactions energy: -850.776 where: short stacking energy: -370.267 Base-Backbone interact. energy: -2.810 local terms energy: -391.695973 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -82.246 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -118.167 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1113.795952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.795952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.258632 (E_RNA) where: Base-Base interactions energy: -760.723 where: short stacking energy: -330.920 Base-Backbone interact. energy: -2.543 local terms energy: -350.992737 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1060.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.967934 (E_RNA) where: Base-Base interactions energy: -718.257 where: short stacking energy: -307.643 Base-Backbone interact. energy: -1.358 local terms energy: -341.353598 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -77.340 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -82.825 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1038.889019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.889019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.777631 (E_RNA) where: Base-Base interactions energy: -700.451 where: short stacking energy: -300.923 Base-Backbone interact. energy: -1.411 local terms energy: -337.915333 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -92.663 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -963.075946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.075946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.474425 (E_RNA) where: Base-Base interactions energy: -643.799 where: short stacking energy: -279.796 Base-Backbone interact. energy: -1.742 local terms energy: -317.933836 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -80.701 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -924.079476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.079476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.459365 (E_RNA) where: Base-Base interactions energy: -621.373 where: short stacking energy: -265.711 Base-Backbone interact. energy: -0.516 local terms energy: -303.571070 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -892.082410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.082410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.736971 (E_RNA) where: Base-Base interactions energy: -604.794 where: short stacking energy: -259.734 Base-Backbone interact. energy: -0.774 local terms energy: -287.168897 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -680.532234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.532234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.816771 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -210.683 Base-Backbone interact. energy: 1.126 local terms energy: -248.807143 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -650.348898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.348898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.209894 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -182.285 Base-Backbone interact. energy: 0.118 local terms energy: -225.108125 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1258.217683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.217683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.420448 (E_RNA) where: Base-Base interactions energy: -863.755 where: short stacking energy: -374.423 Base-Backbone interact. energy: -0.224 local terms energy: -394.441256 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -119.707 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1220.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.917587 (E_RNA) where: Base-Base interactions energy: -845.005 where: short stacking energy: -338.371 Base-Backbone interact. energy: -0.736 local terms energy: -375.176692 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1106.133507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.133507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.858191 (E_RNA) where: Base-Base interactions energy: -770.703 where: short stacking energy: -325.863 Base-Backbone interact. energy: -0.883 local terms energy: -335.272019 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -105.835 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1075.297185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.297185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.759943 (E_RNA) where: Base-Base interactions energy: -734.255 where: short stacking energy: -329.757 Base-Backbone interact. energy: -0.855 local terms energy: -340.650458 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -90.735 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1014.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.939912 (E_RNA) where: Base-Base interactions energy: -679.205 where: short stacking energy: -298.244 Base-Backbone interact. energy: -1.073 local terms energy: -335.662233 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -964.286972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.286972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.001730 (E_RNA) where: Base-Base interactions energy: -633.389 where: short stacking energy: -285.048 Base-Backbone interact. energy: -0.456 local terms energy: -331.156719 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -90.681 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -949.259436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.259436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.744493 (E_RNA) where: Base-Base interactions energy: -639.108 where: short stacking energy: -286.296 Base-Backbone interact. energy: -0.249 local terms energy: -310.386980 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -914.604810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.604810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.776862 (E_RNA) where: Base-Base interactions energy: -612.977 where: short stacking energy: -272.629 Base-Backbone interact. energy: -0.687 local terms energy: -302.112900 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -692.302249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.302249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.545330 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -196.931 Base-Backbone interact. energy: -0.542 local terms energy: -246.791477 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -676.918946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.918946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.905413 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -185.398 Base-Backbone interact. energy: -1.861 local terms energy: -245.241746 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1266.315241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.315241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.599279 (E_RNA) where: Base-Base interactions energy: -874.995 where: short stacking energy: -378.449 Base-Backbone interact. energy: -1.288 local terms energy: -390.316523 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -68.384 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -123.470 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1202.221230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.221230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.748787 (E_RNA) where: Base-Base interactions energy: -837.671 where: short stacking energy: -363.388 Base-Backbone interact. energy: -0.145 local terms energy: -364.932657 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -110.936 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1129.759688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.759688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.983122 (E_RNA) where: Base-Base interactions energy: -775.345 where: short stacking energy: -329.385 Base-Backbone interact. energy: -1.732 local terms energy: -352.906115 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1067.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.711956 (E_RNA) where: Base-Base interactions energy: -733.991 where: short stacking energy: -305.712 Base-Backbone interact. energy: -1.840 local terms energy: -331.880849 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -75.820 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1050.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.946173 (E_RNA) where: Base-Base interactions energy: -711.658 where: short stacking energy: -295.982 Base-Backbone interact. energy: -0.798 local terms energy: -339.489912 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -973.560409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.560409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.540502 (E_RNA) where: Base-Base interactions energy: -659.720 where: short stacking energy: -282.950 Base-Backbone interact. energy: 1.441 local terms energy: -317.262367 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -960.634053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.634053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.786205 (E_RNA) where: Base-Base interactions energy: -655.657 where: short stacking energy: -280.458 Base-Backbone interact. energy: 1.020 local terms energy: -307.148663 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -904.644566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.644566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.285744 (E_RNA) where: Base-Base interactions energy: -601.886 where: short stacking energy: -257.679 Base-Backbone interact. energy: -0.876 local terms energy: -302.524100 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -692.284119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.284119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.861583 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -203.586 Base-Backbone interact. energy: 2.473 local terms energy: -251.653168 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -652.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.101490 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -194.149 Base-Backbone interact. energy: 2.939 local terms energy: -231.066559 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1249.943003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.943003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.164690 (E_RNA) where: Base-Base interactions energy: -847.751 where: short stacking energy: -358.368 Base-Backbone interact. energy: -0.645 local terms energy: -401.769091 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -121.584 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1221.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.418772 (E_RNA) where: Base-Base interactions energy: -858.760 where: short stacking energy: -368.000 Base-Backbone interact. energy: 0.886 local terms energy: -364.544556 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -112.029 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1140.233505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.233505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.655709 (E_RNA) where: Base-Base interactions energy: -777.311 where: short stacking energy: -323.436 Base-Backbone interact. energy: 1.672 local terms energy: -365.016642 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -80.030 flat angles C4'-P-C4' energy: -80.662 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -95.314 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1091.357431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.357431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.686324 (E_RNA) where: Base-Base interactions energy: -730.818 where: short stacking energy: -315.560 Base-Backbone interact. energy: -1.543 local terms energy: -359.324699 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1030.562596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.562596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.745403 (E_RNA) where: Base-Base interactions energy: -681.332 where: short stacking energy: -307.575 Base-Backbone interact. energy: 0.546 local terms energy: -350.959621 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -94.859 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -981.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.520436 (E_RNA) where: Base-Base interactions energy: -676.408 where: short stacking energy: -287.462 Base-Backbone interact. energy: -0.586 local terms energy: -304.526376 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -927.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.686310 (E_RNA) where: Base-Base interactions energy: -631.755 where: short stacking energy: -272.024 Base-Backbone interact. energy: -0.671 local terms energy: -295.260566 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -943.218436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.218436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.969051 (E_RNA) where: Base-Base interactions energy: -636.685 where: short stacking energy: -277.743 Base-Backbone interact. energy: 1.729 local terms energy: -309.013803 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -741.071804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.071804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.716491 (E_RNA) where: Base-Base interactions energy: -475.254 where: short stacking energy: -205.198 Base-Backbone interact. energy: 2.347 local terms energy: -268.809492 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -709.788761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.788761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.189040 (E_RNA) where: Base-Base interactions energy: -484.361 where: short stacking energy: -209.764 Base-Backbone interact. energy: 6.021 local terms energy: -236.849144 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1249.182004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.182004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.803048 (E_RNA) where: Base-Base interactions energy: -875.857 where: short stacking energy: -366.061 Base-Backbone interact. energy: -2.613 local terms energy: -371.333689 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -109.512 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1223.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.700880 (E_RNA) where: Base-Base interactions energy: -839.275 where: short stacking energy: -355.456 Base-Backbone interact. energy: -0.094 local terms energy: -384.331645 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -113.913 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1129.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.448042 (E_RNA) where: Base-Base interactions energy: -777.217 where: short stacking energy: -319.082 Base-Backbone interact. energy: -0.781 local terms energy: -352.449982 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -97.075 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1105.907472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.260456 (E_RNA) where: Base-Base interactions energy: -745.906 where: short stacking energy: -342.591 Base-Backbone interact. energy: 0.437 local terms energy: -360.791449 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1040.977465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.977465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.405770 (E_RNA) where: Base-Base interactions energy: -709.504 where: short stacking energy: -309.316 Base-Backbone interact. energy: -0.582 local terms energy: -331.319537 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -85.775 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -974.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.274064 (E_RNA) where: Base-Base interactions energy: -676.042 where: short stacking energy: -307.947 Base-Backbone interact. energy: 2.170 local terms energy: -301.401596 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -918.914292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.914292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.703430 (E_RNA) where: Base-Base interactions energy: -648.807 where: short stacking energy: -265.912 Base-Backbone interact. energy: -3.331 local terms energy: -268.565854 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -895.932884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.956939 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -245.603 Base-Backbone interact. energy: -0.144 local terms energy: -300.242962 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -747.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.849475 (E_RNA) where: Base-Base interactions energy: -472.116 where: short stacking energy: -199.620 Base-Backbone interact. energy: -1.020 local terms energy: -276.713155 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -685.503084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.503084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.570704 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -197.823 Base-Backbone interact. energy: -1.070 local terms energy: -250.036081 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1275.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.614978 (E_RNA) where: Base-Base interactions energy: -873.289 where: short stacking energy: -381.774 Base-Backbone interact. energy: -1.502 local terms energy: -400.823257 where: bonds (distance) C4'-P energy: -71.979 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -81.044 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -115.492 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1237.711558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.711558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.060710 (E_RNA) where: Base-Base interactions energy: -849.474 where: short stacking energy: -353.112 Base-Backbone interact. energy: -2.162 local terms energy: -386.424221 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -85.987 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -117.678 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1127.154127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.154127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.473271 (E_RNA) where: Base-Base interactions energy: -786.915 where: short stacking energy: -326.466 Base-Backbone interact. energy: 0.866 local terms energy: -341.424411 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1097.065449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.065449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.837482 (E_RNA) where: Base-Base interactions energy: -742.686 where: short stacking energy: -334.036 Base-Backbone interact. energy: -1.069 local terms energy: -354.082161 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -105.525 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1041.735369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.735369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.584879 (E_RNA) where: Base-Base interactions energy: -700.286 where: short stacking energy: -308.592 Base-Backbone interact. energy: -0.964 local terms energy: -341.334798 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -966.660737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.660737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.869277 (E_RNA) where: Base-Base interactions energy: -657.729 where: short stacking energy: -283.287 Base-Backbone interact. energy: -0.666 local terms energy: -309.474181 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -926.165729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.165729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.610824 (E_RNA) where: Base-Base interactions energy: -626.735 where: short stacking energy: -276.292 Base-Backbone interact. energy: -1.071 local terms energy: -298.804017 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -886.705909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.705909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.652422 (E_RNA) where: Base-Base interactions energy: -621.955 where: short stacking energy: -251.374 Base-Backbone interact. energy: -1.850 local terms energy: -268.846702 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -868.488633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.488633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.553845 (E_RNA) where: Base-Base interactions energy: -592.600 where: short stacking energy: -261.019 Base-Backbone interact. energy: -1.040 local terms energy: -275.914457 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -662.080763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.080763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.719924 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -186.179 Base-Backbone interact. energy: 1.448 local terms energy: -227.873135 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1264.498778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.498778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.986835 (E_RNA) where: Base-Base interactions energy: -873.263 where: short stacking energy: -380.719 Base-Backbone interact. energy: -1.714 local terms energy: -390.009915 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -116.581 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1229.093525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.093525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.538359 (E_RNA) where: Base-Base interactions energy: -842.616 where: short stacking energy: -370.113 Base-Backbone interact. energy: 0.190 local terms energy: -387.112770 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -119.171 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1132.170236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.170236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.628346 (E_RNA) where: Base-Base interactions energy: -761.973 where: short stacking energy: -328.174 Base-Backbone interact. energy: -0.123 local terms energy: -370.532218 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -71.771 flat angles C4'-P-C4' energy: -77.123 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -102.377 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1095.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.496365 (E_RNA) where: Base-Base interactions energy: -750.438 where: short stacking energy: -328.899 Base-Backbone interact. energy: -0.235 local terms energy: -346.823502 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -98.917 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -972.035224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.035224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.664684 (E_RNA) where: Base-Base interactions energy: -659.576 where: short stacking energy: -293.587 Base-Backbone interact. energy: -2.159 local terms energy: -310.929516 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -80.721 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -932.252597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.252597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.461434 (E_RNA) where: Base-Base interactions energy: -620.880 where: short stacking energy: -279.849 Base-Backbone interact. energy: 0.144 local terms energy: -311.725170 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -945.820354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.820354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.869606 (E_RNA) where: Base-Base interactions energy: -650.147 where: short stacking energy: -270.321 Base-Backbone interact. energy: -0.351 local terms energy: -296.371663 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -900.615035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.157023 (E_RNA) where: Base-Base interactions energy: -624.572 where: short stacking energy: -255.541 Base-Backbone interact. energy: -2.463 local terms energy: -274.122496 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -832.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.225301 (E_RNA) where: Base-Base interactions energy: -585.404 where: short stacking energy: -249.108 Base-Backbone interact. energy: -1.277 local terms energy: -246.544577 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -675.833296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.833296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.433875 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -186.967 Base-Backbone interact. energy: -1.021 local terms energy: -237.250574 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1255.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.621595 (E_RNA) where: Base-Base interactions energy: -856.324 where: short stacking energy: -368.753 Base-Backbone interact. energy: -0.680 local terms energy: -399.617214 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -74.346 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -120.736 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1225.130507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.130507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.741856 (E_RNA) where: Base-Base interactions energy: -842.466 where: short stacking energy: -364.366 Base-Backbone interact. energy: 1.971 local terms energy: -385.246440 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -112.314 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1130.637311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.637311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.978351 (E_RNA) where: Base-Base interactions energy: -773.195 where: short stacking energy: -332.285 Base-Backbone interact. energy: -1.076 local terms energy: -356.707269 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -96.030 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1089.080415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.080415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.547734 (E_RNA) where: Base-Base interactions energy: -742.003 where: short stacking energy: -327.167 Base-Backbone interact. energy: 0.785 local terms energy: -348.329471 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -97.595 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1022.628645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.628645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.236730 (E_RNA) where: Base-Base interactions energy: -695.266 where: short stacking energy: -303.024 Base-Backbone interact. energy: -0.320 local terms energy: -327.649831 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -70.512 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -82.168 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1014.754756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.754756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.181551 (E_RNA) where: Base-Base interactions energy: -683.343 where: short stacking energy: -302.331 Base-Backbone interact. energy: 0.397 local terms energy: -332.235286 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -931.307545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.307545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.682634 (E_RNA) where: Base-Base interactions energy: -624.790 where: short stacking energy: -257.657 Base-Backbone interact. energy: 0.366 local terms energy: -307.258177 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -871.805883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.805883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.392899 (E_RNA) where: Base-Base interactions energy: -587.132 where: short stacking energy: -255.354 Base-Backbone interact. energy: -1.081 local terms energy: -284.180709 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -823.010258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.010258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.396716 (E_RNA) where: Base-Base interactions energy: -556.172 where: short stacking energy: -243.546 Base-Backbone interact. energy: -0.545 local terms energy: -267.679123 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -677.408987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.408987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.495729 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -196.775 Base-Backbone interact. energy: 1.696 local terms energy: -241.392611 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1243.831064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.831064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.326657 (E_RNA) where: Base-Base interactions energy: -857.728 where: short stacking energy: -366.832 Base-Backbone interact. energy: -1.080 local terms energy: -385.519127 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -109.980 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1241.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.421051 (E_RNA) where: Base-Base interactions energy: -854.351 where: short stacking energy: -361.145 Base-Backbone interact. energy: -2.726 local terms energy: -384.343588 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -112.088 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1113.303218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.481785 (E_RNA) where: Base-Base interactions energy: -757.702 where: short stacking energy: -318.131 Base-Backbone interact. energy: -2.114 local terms energy: -353.665332 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -104.163 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1100.558707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.558707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.859072 (E_RNA) where: Base-Base interactions energy: -759.528 where: short stacking energy: -313.814 Base-Backbone interact. energy: -0.156 local terms energy: -341.175934 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -100.560 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1005.968397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.968397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.269706 (E_RNA) where: Base-Base interactions energy: -661.892 where: short stacking energy: -273.748 Base-Backbone interact. energy: -1.555 local terms energy: -342.822257 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -970.892597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.892597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.625982 (E_RNA) where: Base-Base interactions energy: -672.609 where: short stacking energy: -273.321 Base-Backbone interact. energy: -0.934 local terms energy: -298.082763 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -885.212252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.212252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.712060 (E_RNA) where: Base-Base interactions energy: -600.396 where: short stacking energy: -264.331 Base-Backbone interact. energy: 1.674 local terms energy: -286.990195 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -824.119943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.606877 (E_RNA) where: Base-Base interactions energy: -559.266 where: short stacking energy: -238.813 Base-Backbone interact. energy: -0.146 local terms energy: -268.194242 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -821.909898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.909898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.652819 (E_RNA) where: Base-Base interactions energy: -550.252 where: short stacking energy: -217.938 Base-Backbone interact. energy: -0.256 local terms energy: -272.145436 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -674.232110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.232110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.258715 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -177.457 Base-Backbone interact. energy: -1.535 local terms energy: -259.998653 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1272.012036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.012036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.141348 (E_RNA) where: Base-Base interactions energy: -888.429 where: short stacking energy: -389.953 Base-Backbone interact. energy: -0.351 local terms energy: -383.361591 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -118.278 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1236.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.937732 (E_RNA) where: Base-Base interactions energy: -855.029 where: short stacking energy: -358.534 Base-Backbone interact. energy: -3.262 local terms energy: -378.646801 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -118.633 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1126.034661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.034661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.556283 (E_RNA) where: Base-Base interactions energy: -776.089 where: short stacking energy: -312.301 Base-Backbone interact. energy: -0.819 local terms energy: -349.648300 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1084.813484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.813484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.312489 (E_RNA) where: Base-Base interactions energy: -742.691 where: short stacking energy: -319.927 Base-Backbone interact. energy: -2.945 local terms energy: -339.676797 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -94.466 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -977.349093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.349093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.179715 (E_RNA) where: Base-Base interactions energy: -661.338 where: short stacking energy: -289.287 Base-Backbone interact. energy: -1.138 local terms energy: -315.704376 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -994.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.651979 (E_RNA) where: Base-Base interactions energy: -672.822 where: short stacking energy: -277.552 Base-Backbone interact. energy: 0.713 local terms energy: -323.542102 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -69.225 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -908.011895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.011895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.741018 (E_RNA) where: Base-Base interactions energy: -612.407 where: short stacking energy: -276.017 Base-Backbone interact. energy: -0.746 local terms energy: -295.588478 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -908.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.841385 (E_RNA) where: Base-Base interactions energy: -607.505 where: short stacking energy: -263.086 Base-Backbone interact. energy: -0.665 local terms energy: -301.671369 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -777.348635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.348635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.536031 (E_RNA) where: Base-Base interactions energy: -535.395 where: short stacking energy: -213.779 Base-Backbone interact. energy: -0.586 local terms energy: -241.555301 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -703.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.062870 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -213.901 Base-Backbone interact. energy: -0.909 local terms energy: -262.395817 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1243.962143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.962143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.330754 (E_RNA) where: Base-Base interactions energy: -857.696 where: short stacking energy: -370.018 Base-Backbone interact. energy: -0.112 local terms energy: -386.522089 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -84.798 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -114.135 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1231.981265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.981265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.079315 (E_RNA) where: Base-Base interactions energy: -858.190 where: short stacking energy: -372.648 Base-Backbone interact. energy: -0.987 local terms energy: -372.902320 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -114.221 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1102.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.489510 (E_RNA) where: Base-Base interactions energy: -752.963 where: short stacking energy: -317.688 Base-Backbone interact. energy: -0.123 local terms energy: -350.403495 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -96.247 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1083.076148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.076148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.428315 (E_RNA) where: Base-Base interactions energy: -727.412 where: short stacking energy: -317.720 Base-Backbone interact. energy: -0.873 local terms energy: -355.143332 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -94.174 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1039.903623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.903623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.055643 (E_RNA) where: Base-Base interactions energy: -714.226 where: short stacking energy: -300.927 Base-Backbone interact. energy: -0.497 local terms energy: -326.331878 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -91.817 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -989.339958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.339958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.608424 (E_RNA) where: Base-Base interactions energy: -672.158 where: short stacking energy: -310.370 Base-Backbone interact. energy: 0.099 local terms energy: -317.549099 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -930.839819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.839819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.756095 (E_RNA) where: Base-Base interactions energy: -624.826 where: short stacking energy: -273.792 Base-Backbone interact. energy: -1.025 local terms energy: -305.905144 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -878.180566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.180566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.609227 (E_RNA) where: Base-Base interactions energy: -566.041 where: short stacking energy: -252.196 Base-Backbone interact. energy: -0.676 local terms energy: -312.892756 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -770.759815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.759815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.515049 (E_RNA) where: Base-Base interactions energy: -503.941 where: short stacking energy: -217.531 Base-Backbone interact. energy: -2.337 local terms energy: -268.236808 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -679.631096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.631096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.850983 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -192.881 Base-Backbone interact. energy: -0.536 local terms energy: -246.821786 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1242.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.566015 (E_RNA) where: Base-Base interactions energy: -866.851 where: short stacking energy: -369.614 Base-Backbone interact. energy: -1.349 local terms energy: -374.366310 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -119.647 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1239.449819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.449819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.089567 (E_RNA) where: Base-Base interactions energy: -852.251 where: short stacking energy: -357.883 Base-Backbone interact. energy: -0.717 local terms energy: -387.122037 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -84.426 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -110.978 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1103.470086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.470086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.984222 (E_RNA) where: Base-Base interactions energy: -747.631 where: short stacking energy: -323.037 Base-Backbone interact. energy: -1.068 local terms energy: -355.285460 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -73.075 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -93.758 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1068.520965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.520965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.061735 (E_RNA) where: Base-Base interactions energy: -730.389 where: short stacking energy: -311.756 Base-Backbone interact. energy: -0.439 local terms energy: -338.233203 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1006.127870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.127870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.331947 (E_RNA) where: Base-Base interactions energy: -673.195 where: short stacking energy: -292.171 Base-Backbone interact. energy: -1.118 local terms energy: -332.019505 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -98.220 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -976.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.951008 (E_RNA) where: Base-Base interactions energy: -670.090 where: short stacking energy: -283.234 Base-Backbone interact. energy: 1.584 local terms energy: -308.444838 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -933.866611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.866611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.654544 (E_RNA) where: Base-Base interactions energy: -622.136 where: short stacking energy: -274.084 Base-Backbone interact. energy: -2.079 local terms energy: -310.439713 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -856.142686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.142686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.417501 (E_RNA) where: Base-Base interactions energy: -579.130 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.946 local terms energy: -278.342049 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -834.922008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.922008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.838569 (E_RNA) where: Base-Base interactions energy: -561.334 where: short stacking energy: -226.399 Base-Backbone interact. energy: -0.355 local terms energy: -274.149397 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -719.547888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.210069 (E_RNA) where: Base-Base interactions energy: -473.606 where: short stacking energy: -210.214 Base-Backbone interact. energy: 0.773 local terms energy: -248.377556 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1243.774180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.774180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.506638 (E_RNA) where: Base-Base interactions energy: -870.112 where: short stacking energy: -368.647 Base-Backbone interact. energy: -2.063 local terms energy: -372.332181 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -80.768 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1253.873920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.873920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.044050 (E_RNA) where: Base-Base interactions energy: -871.204 where: short stacking energy: -371.636 Base-Backbone interact. energy: -1.301 local terms energy: -381.538819 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -116.163 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1102.722417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.934301 (E_RNA) where: Base-Base interactions energy: -745.617 where: short stacking energy: -317.317 Base-Backbone interact. energy: -0.060 local terms energy: -357.257229 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1092.246368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.246368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.744330 (E_RNA) where: Base-Base interactions energy: -744.192 where: short stacking energy: -324.073 Base-Backbone interact. energy: 2.559 local terms energy: -351.111223 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -83.836 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -97.659 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1032.466792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.466792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.958544 (E_RNA) where: Base-Base interactions energy: -714.137 where: short stacking energy: -304.051 Base-Backbone interact. energy: -0.250 local terms energy: -318.570728 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1036.272507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.272507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.666067 (E_RNA) where: Base-Base interactions energy: -708.764 where: short stacking energy: -300.742 Base-Backbone interact. energy: -3.818 local terms energy: -324.084198 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -76.875 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -933.647057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.647057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.445437 (E_RNA) where: Base-Base interactions energy: -635.699 where: short stacking energy: -260.364 Base-Backbone interact. energy: -0.838 local terms energy: -297.908096 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -80.047 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -868.600718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.600718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.953856 (E_RNA) where: Base-Base interactions energy: -572.304 where: short stacking energy: -250.539 Base-Backbone interact. energy: -0.314 local terms energy: -296.335657 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -79.424 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -814.732571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.732571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.918720 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -230.397 Base-Backbone interact. energy: -0.718 local terms energy: -280.169554 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -713.493998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.493998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.181839 (E_RNA) where: Base-Base interactions energy: -479.642 where: short stacking energy: -202.477 Base-Backbone interact. energy: -0.140 local terms energy: -236.400101 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1243.076676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.076676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.907270 (E_RNA) where: Base-Base interactions energy: -865.940 where: short stacking energy: -354.490 Base-Backbone interact. energy: -1.617 local terms energy: -376.350770 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -109.671 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1245.103310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.103310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.407267 (E_RNA) where: Base-Base interactions energy: -868.562 where: short stacking energy: -364.330 Base-Backbone interact. energy: -0.132 local terms energy: -376.712697 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -111.774 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1117.065146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.065146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.737450 (E_RNA) where: Base-Base interactions energy: -757.138 where: short stacking energy: -337.158 Base-Backbone interact. energy: 0.520 local terms energy: -361.118861 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1096.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.722723 (E_RNA) where: Base-Base interactions energy: -771.190 where: short stacking energy: -313.650 Base-Backbone interact. energy: 1.992 local terms energy: -327.524867 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -93.307 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1036.193630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.193630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.612165 (E_RNA) where: Base-Base interactions energy: -719.568 where: short stacking energy: -304.117 Base-Backbone interact. energy: 1.396 local terms energy: -318.440553 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1012.233894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.516802 (E_RNA) where: Base-Base interactions energy: -689.487 where: short stacking energy: -300.245 Base-Backbone interact. energy: 1.696 local terms energy: -324.726318 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -91.240 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -939.454057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.454057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.753685 (E_RNA) where: Base-Base interactions energy: -632.337 where: short stacking energy: -271.314 Base-Backbone interact. energy: -0.808 local terms energy: -307.609426 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -876.729893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.729893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.530890 (E_RNA) where: Base-Base interactions energy: -580.039 where: short stacking energy: -258.239 Base-Backbone interact. energy: -0.371 local terms energy: -297.120102 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -808.819149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.819149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.823938 (E_RNA) where: Base-Base interactions energy: -551.639 where: short stacking energy: -229.099 Base-Backbone interact. energy: -0.955 local terms energy: -258.229878 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -764.811779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.632534 (E_RNA) where: Base-Base interactions energy: -501.185 where: short stacking energy: -214.572 Base-Backbone interact. energy: 0.345 local terms energy: -264.791949 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -57.013 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1249.728693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.728693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.648579 (E_RNA) where: Base-Base interactions energy: -868.106 where: short stacking energy: -362.818 Base-Backbone interact. energy: 0.760 local terms energy: -383.302277 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -108.578 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1237.221282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.221282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.088407 (E_RNA) where: Base-Base interactions energy: -863.646 where: short stacking energy: -360.910 Base-Backbone interact. energy: -0.994 local terms energy: -373.449079 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -115.187 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1117.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.465021 (E_RNA) where: Base-Base interactions energy: -761.154 where: short stacking energy: -333.844 Base-Backbone interact. energy: -0.907 local terms energy: -357.403595 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -103.032 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1109.609428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.609428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.803498 (E_RNA) where: Base-Base interactions energy: -755.468 where: short stacking energy: -334.724 Base-Backbone interact. energy: -0.967 local terms energy: -353.369237 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -76.175 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -101.267 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1089.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.732153 (E_RNA) where: Base-Base interactions energy: -740.778 where: short stacking energy: -325.085 Base-Backbone interact. energy: -0.449 local terms energy: -348.504580 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -100.872 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -963.309917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.309917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.392049 (E_RNA) where: Base-Base interactions energy: -630.736 where: short stacking energy: -264.985 Base-Backbone interact. energy: -0.794 local terms energy: -332.861477 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -958.917908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.917908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.077518 (E_RNA) where: Base-Base interactions energy: -676.557 where: short stacking energy: -278.059 Base-Backbone interact. energy: -0.724 local terms energy: -282.796625 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -858.064992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.064992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.317204 (E_RNA) where: Base-Base interactions energy: -563.064 where: short stacking energy: -247.188 Base-Backbone interact. energy: -1.192 local terms energy: -294.062101 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -757.534360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.534360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.474481 (E_RNA) where: Base-Base interactions energy: -482.583 where: short stacking energy: -218.761 Base-Backbone interact. energy: -0.897 local terms energy: -274.993872 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -758.062040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.802446 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -209.313 Base-Backbone interact. energy: -2.726 local terms energy: -271.260166 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1247.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.475676 (E_RNA) where: Base-Base interactions energy: -864.741 where: short stacking energy: -383.411 Base-Backbone interact. energy: -1.935 local terms energy: -381.799325 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1235.565596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.565596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.022038 (E_RNA) where: Base-Base interactions energy: -853.994 where: short stacking energy: -347.439 Base-Backbone interact. energy: 0.384 local terms energy: -382.411925 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -83.743 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -113.670 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1131.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.043289 (E_RNA) where: Base-Base interactions energy: -776.962 where: short stacking energy: -335.482 Base-Backbone interact. energy: -2.001 local terms energy: -353.080130 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -70.509 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -103.597 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1097.092620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.092620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.752671 (E_RNA) where: Base-Base interactions energy: -757.301 where: short stacking energy: -321.271 Base-Backbone interact. energy: -1.201 local terms energy: -339.250869 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1060.313303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.313303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.113083 (E_RNA) where: Base-Base interactions energy: -715.018 where: short stacking energy: -309.299 Base-Backbone interact. energy: -1.527 local terms energy: -345.568638 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -97.601 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -995.196603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.196603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.560893 (E_RNA) where: Base-Base interactions energy: -670.316 where: short stacking energy: -280.546 Base-Backbone interact. energy: -0.941 local terms energy: -324.304133 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -911.959402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.737634 (E_RNA) where: Base-Base interactions energy: -603.644 where: short stacking energy: -257.284 Base-Backbone interact. energy: -1.083 local terms energy: -308.011346 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -859.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.715851 (E_RNA) where: Base-Base interactions energy: -578.610 where: short stacking energy: -244.143 Base-Backbone interact. energy: -1.701 local terms energy: -280.404767 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -763.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.206674 (E_RNA) where: Base-Base interactions energy: -515.175 where: short stacking energy: -212.345 Base-Backbone interact. energy: -1.797 local terms energy: -248.234994 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -755.403610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.403610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.314078 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -222.834 Base-Backbone interact. energy: -1.125 local terms energy: -269.699220 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1257.661338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.661338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.324763 (E_RNA) where: Base-Base interactions energy: -861.662 where: short stacking energy: -367.310 Base-Backbone interact. energy: -1.431 local terms energy: -395.231027 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -70.080 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -118.203 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1215.992296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.992296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.571198 (E_RNA) where: Base-Base interactions energy: -839.495 where: short stacking energy: -348.566 Base-Backbone interact. energy: -1.876 local terms energy: -375.200223 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -112.594 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1120.061252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.061252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.430392 (E_RNA) where: Base-Base interactions energy: -768.920 where: short stacking energy: -332.360 Base-Backbone interact. energy: -0.292 local terms energy: -351.217805 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -99.602 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1103.822013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.822013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.568187 (E_RNA) where: Base-Base interactions energy: -753.548 where: short stacking energy: -323.539 Base-Backbone interact. energy: 1.114 local terms energy: -352.133856 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -98.643 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1065.243824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.243824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.854510 (E_RNA) where: Base-Base interactions energy: -720.730 where: short stacking energy: -299.965 Base-Backbone interact. energy: -1.408 local terms energy: -343.715858 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -985.105639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.105639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.756689 (E_RNA) where: Base-Base interactions energy: -673.424 where: short stacking energy: -300.127 Base-Backbone interact. energy: -0.181 local terms energy: -312.151770 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -872.958216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.958216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.456725 (E_RNA) where: Base-Base interactions energy: -588.115 where: short stacking energy: -252.390 Base-Backbone interact. energy: -0.763 local terms energy: -284.578764 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -871.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.579179 (E_RNA) where: Base-Base interactions energy: -598.278 where: short stacking energy: -245.744 Base-Backbone interact. energy: -0.176 local terms energy: -275.125435 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -765.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.743841 (E_RNA) where: Base-Base interactions energy: -512.521 where: short stacking energy: -208.289 Base-Backbone interact. energy: -1.393 local terms energy: -255.830208 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -727.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.628204 (E_RNA) where: Base-Base interactions energy: -481.917 where: short stacking energy: -198.303 Base-Backbone interact. energy: 2.858 local terms energy: -249.569235 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1272.971357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.971357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.256704 (E_RNA) where: Base-Base interactions energy: -884.544 where: short stacking energy: -377.619 Base-Backbone interact. energy: -3.839 local terms energy: -384.873416 where: bonds (distance) C4'-P energy: -68.820 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -116.024 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1210.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.689548 (E_RNA) where: Base-Base interactions energy: -828.613 where: short stacking energy: -349.942 Base-Backbone interact. energy: -1.129 local terms energy: -380.948321 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -83.511 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -107.162 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1100.674203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.674203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.264470 (E_RNA) where: Base-Base interactions energy: -749.124 where: short stacking energy: -326.348 Base-Backbone interact. energy: 0.688 local terms energy: -352.828656 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -70.390 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1077.433709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.433709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.709688 (E_RNA) where: Base-Base interactions energy: -746.170 where: short stacking energy: -327.025 Base-Backbone interact. energy: 0.037 local terms energy: -332.577229 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -89.093 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1081.999902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.999902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.472272 (E_RNA) where: Base-Base interactions energy: -738.462 where: short stacking energy: -306.868 Base-Backbone interact. energy: -1.590 local terms energy: -342.420870 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -990.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.368788 (E_RNA) where: Base-Base interactions energy: -650.533 where: short stacking energy: -277.632 Base-Backbone interact. energy: -0.888 local terms energy: -339.947647 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -900.657570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.657570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.994392 (E_RNA) where: Base-Base interactions energy: -622.215 where: short stacking energy: -268.285 Base-Backbone interact. energy: -0.860 local terms energy: -278.919206 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -852.431655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.431655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.894364 (E_RNA) where: Base-Base interactions energy: -579.141 where: short stacking energy: -235.642 Base-Backbone interact. energy: 1.297 local terms energy: -275.050906 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -783.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.514322 (E_RNA) where: Base-Base interactions energy: -526.256 where: short stacking energy: -219.956 Base-Backbone interact. energy: -0.599 local terms energy: -256.659549 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -717.502248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.502248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.463706 (E_RNA) where: Base-Base interactions energy: -476.679 where: short stacking energy: -191.896 Base-Backbone interact. energy: -1.369 local terms energy: -241.415372 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1242.406002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.406002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.897082 (E_RNA) where: Base-Base interactions energy: -864.051 where: short stacking energy: -370.628 Base-Backbone interact. energy: -1.565 local terms energy: -379.280670 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -85.530 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -113.130 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1234.988201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.988201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.596400 (E_RNA) where: Base-Base interactions energy: -840.020 where: short stacking energy: -363.128 Base-Backbone interact. energy: -1.618 local terms energy: -393.958330 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -112.742 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1105.605600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.605600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.765324 (E_RNA) where: Base-Base interactions energy: -741.682 where: short stacking energy: -333.457 Base-Backbone interact. energy: -1.053 local terms energy: -364.030785 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1088.588845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.588845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.874799 (E_RNA) where: Base-Base interactions energy: -741.178 where: short stacking energy: -318.577 Base-Backbone interact. energy: -1.006 local terms energy: -346.690349 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -105.308 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1056.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.279299 (E_RNA) where: Base-Base interactions energy: -719.645 where: short stacking energy: -319.794 Base-Backbone interact. energy: -0.529 local terms energy: -337.105851 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -100.621 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1009.500789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.500789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.934558 (E_RNA) where: Base-Base interactions energy: -691.451 where: short stacking energy: -302.297 Base-Backbone interact. energy: -0.877 local terms energy: -317.606593 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -88.074 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -898.528411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.528411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.516396 (E_RNA) where: Base-Base interactions energy: -591.940 where: short stacking energy: -255.739 Base-Backbone interact. energy: -0.510 local terms energy: -307.067091 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -69.546 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -820.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.657904 (E_RNA) where: Base-Base interactions energy: -547.828 where: short stacking energy: -236.737 Base-Backbone interact. energy: 1.027 local terms energy: -273.857207 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -802.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.218716 (E_RNA) where: Base-Base interactions energy: -532.806 where: short stacking energy: -233.997 Base-Backbone interact. energy: 1.101 local terms energy: -271.514566 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -656.659649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.659649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.192415 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -165.736 Base-Backbone interact. energy: 5.174 local terms energy: -238.923034 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1259.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.706582 (E_RNA) where: Base-Base interactions energy: -877.501 where: short stacking energy: -376.762 Base-Backbone interact. energy: -1.412 local terms energy: -381.792767 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -113.582 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1234.954227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.324733 (E_RNA) where: Base-Base interactions energy: -873.791 where: short stacking energy: -384.417 Base-Backbone interact. energy: 0.346 local terms energy: -361.879281 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -109.890 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1122.698658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.698658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.945333 (E_RNA) where: Base-Base interactions energy: -768.085 where: short stacking energy: -345.419 Base-Backbone interact. energy: 0.997 local terms energy: -355.858102 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1067.815086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.815086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.692661 (E_RNA) where: Base-Base interactions energy: -729.888 where: short stacking energy: -306.365 Base-Backbone interact. energy: -1.802 local terms energy: -337.002165 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1044.423569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.423569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.919065 (E_RNA) where: Base-Base interactions energy: -714.048 where: short stacking energy: -301.304 Base-Backbone interact. energy: -0.806 local terms energy: -330.065386 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -995.876124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.876124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.752609 (E_RNA) where: Base-Base interactions energy: -686.586 where: short stacking energy: -293.591 Base-Backbone interact. energy: -1.968 local terms energy: -308.198665 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -976.013284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.013284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.508074 (E_RNA) where: Base-Base interactions energy: -660.089 where: short stacking energy: -297.799 Base-Backbone interact. energy: -0.741 local terms energy: -315.677179 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -93.098 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -856.462700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.462700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.196698 (E_RNA) where: Base-Base interactions energy: -571.366 where: short stacking energy: -248.076 Base-Backbone interact. energy: -0.994 local terms energy: -284.836473 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -786.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.714292 (E_RNA) where: Base-Base interactions energy: -523.703 where: short stacking energy: -215.553 Base-Backbone interact. energy: -1.760 local terms energy: -262.251843 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -666.912787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.912787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.969673 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -177.432 Base-Backbone interact. energy: 1.367 local terms energy: -225.388184 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1247.516393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.516393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.715210 (E_RNA) where: Base-Base interactions energy: -843.140 where: short stacking energy: -351.634 Base-Backbone interact. energy: -1.866 local terms energy: -402.708891 where: bonds (distance) C4'-P energy: -76.805 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -114.561 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1215.714477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.264328 (E_RNA) where: Base-Base interactions energy: -850.371 where: short stacking energy: -361.129 Base-Backbone interact. energy: -1.976 local terms energy: -364.917279 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -74.886 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -113.559 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1117.190987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.654467 (E_RNA) where: Base-Base interactions energy: -773.161 where: short stacking energy: -323.515 Base-Backbone interact. energy: -0.490 local terms energy: -344.003195 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -93.015 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1083.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.364332 (E_RNA) where: Base-Base interactions energy: -727.092 where: short stacking energy: -324.745 Base-Backbone interact. energy: 0.098 local terms energy: -357.370293 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -94.404 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1029.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.656994 (E_RNA) where: Base-Base interactions energy: -690.247 where: short stacking energy: -291.955 Base-Backbone interact. energy: 0.313 local terms energy: -340.722908 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -92.730 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -971.049207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.775862 (E_RNA) where: Base-Base interactions energy: -646.935 where: short stacking energy: -273.909 Base-Backbone interact. energy: -0.731 local terms energy: -324.109735 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -919.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.252628 (E_RNA) where: Base-Base interactions energy: -614.701 where: short stacking energy: -258.154 Base-Backbone interact. energy: -1.320 local terms energy: -305.232029 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -73.041 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -840.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.332242 (E_RNA) where: Base-Base interactions energy: -557.424 where: short stacking energy: -240.368 Base-Backbone interact. energy: -1.576 local terms energy: -282.331493 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -67.440 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -703.771741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.771741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.096343 (E_RNA) where: Base-Base interactions energy: -461.887 where: short stacking energy: -195.640 Base-Backbone interact. energy: -0.876 local terms energy: -242.333780 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -697.156890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.156890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846295 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -193.753 Base-Backbone interact. energy: -0.810 local terms energy: -259.477949 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1246.669107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.669107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.645464 (E_RNA) where: Base-Base interactions energy: -862.540 where: short stacking energy: -369.487 Base-Backbone interact. energy: 2.151 local terms energy: -387.257350 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1230.464905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.464905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.117065 (E_RNA) where: Base-Base interactions energy: -859.350 where: short stacking energy: -361.094 Base-Backbone interact. energy: -0.151 local terms energy: -372.616405 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -111.290 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1088.848956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.848956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.397133 (E_RNA) where: Base-Base interactions energy: -723.707 where: short stacking energy: -314.926 Base-Backbone interact. energy: 0.908 local terms energy: -366.597970 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -102.562 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1073.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.773607 (E_RNA) where: Base-Base interactions energy: -720.321 where: short stacking energy: -315.613 Base-Backbone interact. energy: -1.062 local terms energy: -353.390571 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -90.242 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1061.601750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.601750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.283159 (E_RNA) where: Base-Base interactions energy: -720.721 where: short stacking energy: -339.341 Base-Backbone interact. energy: 0.811 local terms energy: -342.372926 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -99.793 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -959.402437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.402437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.945821 (E_RNA) where: Base-Base interactions energy: -646.553 where: short stacking energy: -268.192 Base-Backbone interact. energy: -0.478 local terms energy: -312.914889 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -912.831684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.831684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.743791 (E_RNA) where: Base-Base interactions energy: -615.942 where: short stacking energy: -267.876 Base-Backbone interact. energy: -0.834 local terms energy: -297.967347 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -846.340761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.340761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.367971 (E_RNA) where: Base-Base interactions energy: -543.190 where: short stacking energy: -248.482 Base-Backbone interact. energy: -2.521 local terms energy: -302.657628 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -716.292986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.292986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.666270 (E_RNA) where: Base-Base interactions energy: -452.433 where: short stacking energy: -206.800 Base-Backbone interact. energy: -2.505 local terms energy: -262.728559 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -731.198524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.198524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169600 (E_RNA) where: Base-Base interactions energy: -488.824 where: short stacking energy: -211.924 Base-Backbone interact. energy: 0.071 local terms energy: -244.417112 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1257.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.899757 (E_RNA) where: Base-Base interactions energy: -877.201 where: short stacking energy: -374.121 Base-Backbone interact. energy: -2.534 local terms energy: -378.165124 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -116.954 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1209.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.608123 (E_RNA) where: Base-Base interactions energy: -828.979 where: short stacking energy: -358.720 Base-Backbone interact. energy: -1.673 local terms energy: -378.956646 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1089.229690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.229690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.567777 (E_RNA) where: Base-Base interactions energy: -750.324 where: short stacking energy: -323.082 Base-Backbone interact. energy: -1.296 local terms energy: -337.947293 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -92.638 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1078.731152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.731152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.757624 (E_RNA) where: Base-Base interactions energy: -732.335 where: short stacking energy: -287.394 Base-Backbone interact. energy: -0.920 local terms energy: -346.502618 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -73.216 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -88.858 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1037.385244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.385244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.655248 (E_RNA) where: Base-Base interactions energy: -712.318 where: short stacking energy: -301.774 Base-Backbone interact. energy: -1.807 local terms energy: -323.530701 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -930.693391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.693391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.280737 (E_RNA) where: Base-Base interactions energy: -610.240 where: short stacking energy: -279.108 Base-Backbone interact. energy: -2.444 local terms energy: -319.596675 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -849.668120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.668120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.101296 (E_RNA) where: Base-Base interactions energy: -564.521 where: short stacking energy: -231.122 Base-Backbone interact. energy: -1.009 local terms energy: -284.571851 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -828.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.674834 (E_RNA) where: Base-Base interactions energy: -546.029 where: short stacking energy: -228.319 Base-Backbone interact. energy: -0.703 local terms energy: -283.942340 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -742.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.183397 (E_RNA) where: Base-Base interactions energy: -496.281 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.945 local terms energy: -245.956770 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -679.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.486178 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -192.284 Base-Backbone interact. energy: -0.034 local terms energy: -241.768733 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1257.679246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.679246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.239476 (E_RNA) where: Base-Base interactions energy: -868.214 where: short stacking energy: -375.424 Base-Backbone interact. energy: -1.253 local terms energy: -388.772483 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -77.398 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -113.403 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1214.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.700884 (E_RNA) where: Base-Base interactions energy: -839.169 where: short stacking energy: -351.019 Base-Backbone interact. energy: -0.829 local terms energy: -376.702327 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -113.983 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1092.768340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.768340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.347730 (E_RNA) where: Base-Base interactions energy: -750.884 where: short stacking energy: -335.500 Base-Backbone interact. energy: -0.971 local terms energy: -341.493357 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1077.621509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.621509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.663947 (E_RNA) where: Base-Base interactions energy: -739.016 where: short stacking energy: -330.295 Base-Backbone interact. energy: 1.464 local terms energy: -341.111685 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1015.733991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.733991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.718657 (E_RNA) where: Base-Base interactions energy: -690.910 where: short stacking energy: -305.008 Base-Backbone interact. energy: -0.348 local terms energy: -325.460882 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -950.759476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.759476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.565875 (E_RNA) where: Base-Base interactions energy: -646.391 where: short stacking energy: -276.406 Base-Backbone interact. energy: -0.318 local terms energy: -304.856846 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -851.262808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.262808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.802394 (E_RNA) where: Base-Base interactions energy: -551.058 where: short stacking energy: -225.114 Base-Backbone interact. energy: -1.032 local terms energy: -299.712289 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -812.128636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.128636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.190459 (E_RNA) where: Base-Base interactions energy: -543.830 where: short stacking energy: -232.051 Base-Backbone interact. energy: 1.227 local terms energy: -270.586973 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -803.014464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.014464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.632952 (E_RNA) where: Base-Base interactions energy: -512.774 where: short stacking energy: -217.309 Base-Backbone interact. energy: 0.014 local terms energy: -290.872870 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -686.195249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.195249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.742283 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -197.155 Base-Backbone interact. energy: -0.512 local terms energy: -257.716304 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1249.461997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.904692 (E_RNA) where: Base-Base interactions energy: -868.370 where: short stacking energy: -371.553 Base-Backbone interact. energy: -1.871 local terms energy: -379.664526 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -77.080 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -115.334 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1216.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.895634 (E_RNA) where: Base-Base interactions energy: -847.006 where: short stacking energy: -353.679 Base-Backbone interact. energy: -0.753 local terms energy: -369.136523 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -100.735 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1112.039016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.423026 (E_RNA) where: Base-Base interactions energy: -753.305 where: short stacking energy: -320.042 Base-Backbone interact. energy: -0.928 local terms energy: -358.190559 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -90.779 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1058.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.097827 (E_RNA) where: Base-Base interactions energy: -716.251 where: short stacking energy: -324.127 Base-Backbone interact. energy: -0.872 local terms energy: -341.974974 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1027.553997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.553997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.412788 (E_RNA) where: Base-Base interactions energy: -693.690 where: short stacking energy: -288.583 Base-Backbone interact. energy: -1.681 local terms energy: -334.042244 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -82.250 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -947.710539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.710539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.399209 (E_RNA) where: Base-Base interactions energy: -645.138 where: short stacking energy: -281.044 Base-Backbone interact. energy: -0.363 local terms energy: -304.898248 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -80.210 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -885.712352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.712352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.348330 (E_RNA) where: Base-Base interactions energy: -591.331 where: short stacking energy: -272.960 Base-Backbone interact. energy: -0.531 local terms energy: -295.485902 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -70.597 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -825.428534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.428534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.905817 (E_RNA) where: Base-Base interactions energy: -557.843 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.458 local terms energy: -267.604469 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -771.409672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.409672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.446445 (E_RNA) where: Base-Base interactions energy: -509.856 where: short stacking energy: -214.406 Base-Backbone interact. energy: -1.027 local terms energy: -261.563931 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -647.797642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.797642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.641842 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -184.329 Base-Backbone interact. energy: 2.503 local terms energy: -234.601618 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1243.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.330292 (E_RNA) where: Base-Base interactions energy: -854.322 where: short stacking energy: -370.289 Base-Backbone interact. energy: -2.296 local terms energy: -387.712421 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -75.048 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -111.884 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1227.472370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.472370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.946931 (E_RNA) where: Base-Base interactions energy: -867.595 where: short stacking energy: -357.045 Base-Backbone interact. energy: -2.205 local terms energy: -358.146831 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1105.101213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.140590 (E_RNA) where: Base-Base interactions energy: -756.368 where: short stacking energy: -335.302 Base-Backbone interact. energy: 0.224 local terms energy: -349.996510 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -95.907 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1059.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.884762 (E_RNA) where: Base-Base interactions energy: -699.303 where: short stacking energy: -322.485 Base-Backbone interact. energy: -0.850 local terms energy: -359.731993 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -96.877 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1033.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.814912 (E_RNA) where: Base-Base interactions energy: -705.830 where: short stacking energy: -301.684 Base-Backbone interact. energy: -1.213 local terms energy: -326.771783 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -980.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.581449 (E_RNA) where: Base-Base interactions energy: -656.175 where: short stacking energy: -311.269 Base-Backbone interact. energy: 0.150 local terms energy: -325.556712 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -860.600619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.600619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.674618 (E_RNA) where: Base-Base interactions energy: -564.174 where: short stacking energy: -240.674 Base-Backbone interact. energy: -0.942 local terms energy: -296.558968 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -802.605937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.605937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.211547 (E_RNA) where: Base-Base interactions energy: -518.836 where: short stacking energy: -222.770 Base-Backbone interact. energy: 0.739 local terms energy: -285.114957 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -721.697793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.697793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.620809 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -213.910 Base-Backbone interact. energy: -0.338 local terms energy: -261.669697 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -673.996625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.996625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.277057 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -201.999 Base-Backbone interact. energy: -1.844 local terms energy: -226.021880 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1255.799099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.799099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.857920 (E_RNA) where: Base-Base interactions energy: -867.388 where: short stacking energy: -373.506 Base-Backbone interact. energy: -1.946 local terms energy: -386.524037 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -119.696 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1233.354348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.354348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.410355 (E_RNA) where: Base-Base interactions energy: -860.804 where: short stacking energy: -356.543 Base-Backbone interact. energy: -1.216 local terms energy: -371.390903 where: bonds (distance) C4'-P energy: -72.943 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1142.606264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.606264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.473135 (E_RNA) where: Base-Base interactions energy: -768.836 where: short stacking energy: -341.902 Base-Backbone interact. energy: -0.216 local terms energy: -374.420810 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -80.365 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -102.474 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1076.450062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.450062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.816197 (E_RNA) where: Base-Base interactions energy: -719.550 where: short stacking energy: -305.574 Base-Backbone interact. energy: -0.023 local terms energy: -357.243054 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -77.016 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -90.707 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1027.224692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.224692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.079918 (E_RNA) where: Base-Base interactions energy: -686.790 where: short stacking energy: -298.677 Base-Backbone interact. energy: 0.516 local terms energy: -341.805639 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -92.931 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -997.225751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.225751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.258613 (E_RNA) where: Base-Base interactions energy: -674.704 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.153 local terms energy: -323.401847 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -94.522 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -840.272182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.272182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.892732 (E_RNA) where: Base-Base interactions energy: -566.229 where: short stacking energy: -225.709 Base-Backbone interact. energy: -0.441 local terms energy: -274.222866 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -824.639742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.639742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.330920 (E_RNA) where: Base-Base interactions energy: -553.617 where: short stacking energy: -239.411 Base-Backbone interact. energy: -0.587 local terms energy: -271.127026 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -708.767913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.767913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.629712 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -199.455 Base-Backbone interact. energy: 1.866 local terms energy: -260.377998 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -691.430802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.430802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.823227 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -181.744 Base-Backbone interact. energy: 0.828 local terms energy: -264.931226 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1249.337238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.337238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.849458 (E_RNA) where: Base-Base interactions energy: -859.471 where: short stacking energy: -359.252 Base-Backbone interact. energy: -2.272 local terms energy: -388.106800 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -115.476 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1240.258587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.258587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.715206 (E_RNA) where: Base-Base interactions energy: -850.451 where: short stacking energy: -367.102 Base-Backbone interact. energy: -1.302 local terms energy: -388.962748 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -80.961 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -56.254 tors. eta vs tors. theta energy: -112.184 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1135.468325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.468325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.935301 (E_RNA) where: Base-Base interactions energy: -787.173 where: short stacking energy: -331.422 Base-Backbone interact. energy: -1.247 local terms energy: -347.515569 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1088.993596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.993596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.327887 (E_RNA) where: Base-Base interactions energy: -719.017 where: short stacking energy: -311.770 Base-Backbone interact. energy: -1.391 local terms energy: -369.920292 where: bonds (distance) C4'-P energy: -73.173 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1011.297511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.555619 (E_RNA) where: Base-Base interactions energy: -690.947 where: short stacking energy: -283.762 Base-Backbone interact. energy: -1.245 local terms energy: -319.363142 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -88.654 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -905.910591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.910591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.484945 (E_RNA) where: Base-Base interactions energy: -616.006 where: short stacking energy: -284.241 Base-Backbone interact. energy: 0.339 local terms energy: -290.817668 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -921.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.985756 (E_RNA) where: Base-Base interactions energy: -613.217 where: short stacking energy: -260.218 Base-Backbone interact. energy: -0.256 local terms energy: -308.512942 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -730.103871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.088435 (E_RNA) where: Base-Base interactions energy: -454.294 where: short stacking energy: -212.193 Base-Backbone interact. energy: -2.703 local terms energy: -274.091884 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -824.366360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.366360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.015620 (E_RNA) where: Base-Base interactions energy: -568.389 where: short stacking energy: -245.764 Base-Backbone interact. energy: 1.002 local terms energy: -257.628080 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -653.986561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.986561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.167723 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -176.958 Base-Backbone interact. energy: -1.699 local terms energy: -246.041850 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1237.910451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.910451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.083569 (E_RNA) where: Base-Base interactions energy: -845.451 where: short stacking energy: -368.554 Base-Backbone interact. energy: -1.569 local terms energy: -391.064161 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1224.661096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.661096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.133921 (E_RNA) where: Base-Base interactions energy: -834.452 where: short stacking energy: -353.835 Base-Backbone interact. energy: -1.886 local terms energy: -388.796156 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1148.971392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.971392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.391510 (E_RNA) where: Base-Base interactions energy: -804.849 where: short stacking energy: -335.950 Base-Backbone interact. energy: 0.055 local terms energy: -344.596772 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -102.195 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1073.060706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.060706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.298513 (E_RNA) where: Base-Base interactions energy: -715.866 where: short stacking energy: -302.228 Base-Backbone interact. energy: -0.098 local terms energy: -357.334863 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -92.298 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1018.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.343561 (E_RNA) where: Base-Base interactions energy: -696.670 where: short stacking energy: -305.689 Base-Backbone interact. energy: 0.075 local terms energy: -322.749066 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -97.079 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -952.892992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.892992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.816471 (E_RNA) where: Base-Base interactions energy: -640.690 where: short stacking energy: -280.062 Base-Backbone interact. energy: -0.750 local terms energy: -312.376532 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -924.958528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.958528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.533279 (E_RNA) where: Base-Base interactions energy: -641.794 where: short stacking energy: -281.915 Base-Backbone interact. energy: -0.126 local terms energy: -283.613398 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -712.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.682265 (E_RNA) where: Base-Base interactions energy: -452.100 where: short stacking energy: -207.119 Base-Backbone interact. energy: -1.061 local terms energy: -261.521452 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -795.057072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.580459 (E_RNA) where: Base-Base interactions energy: -531.827 where: short stacking energy: -227.365 Base-Backbone interact. energy: -0.621 local terms energy: -264.132456 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -654.283525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.011283 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -192.913 Base-Backbone interact. energy: 1.528 local terms energy: -230.596242 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1257.836800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.836800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.415999 (E_RNA) where: Base-Base interactions energy: -867.394 where: short stacking energy: -368.789 Base-Backbone interact. energy: -1.063 local terms energy: -389.959321 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -78.952 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -117.090 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1233.594028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.594028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.076512 (E_RNA) where: Base-Base interactions energy: -832.198 where: short stacking energy: -360.012 Base-Backbone interact. energy: -2.398 local terms energy: -399.480483 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -85.750 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -116.933 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1126.469911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.469911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.497711 (E_RNA) where: Base-Base interactions energy: -761.897 where: short stacking energy: -331.801 Base-Backbone interact. energy: -0.615 local terms energy: -364.985686 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1074.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.249046 (E_RNA) where: Base-Base interactions energy: -729.123 where: short stacking energy: -316.757 Base-Backbone interact. energy: -0.918 local terms energy: -345.208754 where: bonds (distance) C4'-P energy: -67.891 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -98.204 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1038.574674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.574674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.740356 (E_RNA) where: Base-Base interactions energy: -706.333 where: short stacking energy: -290.327 Base-Backbone interact. energy: -0.688 local terms energy: -331.719643 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -989.912585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.912585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.275878 (E_RNA) where: Base-Base interactions energy: -677.604 where: short stacking energy: -270.882 Base-Backbone interact. energy: -1.095 local terms energy: -311.576673 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -84.517 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -883.523637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.523637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.685951 (E_RNA) where: Base-Base interactions energy: -569.573 where: short stacking energy: -240.535 Base-Backbone interact. energy: -1.449 local terms energy: -313.664220 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -817.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.358052 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -215.308 Base-Backbone interact. energy: -2.607 local terms energy: -292.093579 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -680.472170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.472170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.579652 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.271 local terms energy: -251.486348 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -678.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.432084 (E_RNA) where: Base-Base interactions energy: -455.231 where: short stacking energy: -198.302 Base-Backbone interact. energy: -1.272 local terms energy: -222.928713 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1258.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.835120 (E_RNA) where: Base-Base interactions energy: -889.267 where: short stacking energy: -361.136 Base-Backbone interact. energy: -0.988 local terms energy: -368.580009 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1230.432512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.432512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.914445 (E_RNA) where: Base-Base interactions energy: -851.236 where: short stacking energy: -373.582 Base-Backbone interact. energy: -1.612 local terms energy: -378.066590 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -118.141 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1098.792277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.792277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.218821 (E_RNA) where: Base-Base interactions energy: -759.381 where: short stacking energy: -340.990 Base-Backbone interact. energy: 2.675 local terms energy: -342.512940 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -99.072 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1047.058179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.058179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.733371 (E_RNA) where: Base-Base interactions energy: -707.497 where: short stacking energy: -323.622 Base-Backbone interact. energy: -1.051 local terms energy: -339.184970 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -95.719 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1033.836482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.836482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.312105 (E_RNA) where: Base-Base interactions energy: -699.371 where: short stacking energy: -315.892 Base-Backbone interact. energy: 0.615 local terms energy: -335.556588 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -97.408 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1002.037157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.037157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.309087 (E_RNA) where: Base-Base interactions energy: -670.009 where: short stacking energy: -283.237 Base-Backbone interact. energy: -2.504 local terms energy: -329.796628 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -84.024 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -883.865514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.865514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.576929 (E_RNA) where: Base-Base interactions energy: -583.821 where: short stacking energy: -238.727 Base-Backbone interact. energy: -0.850 local terms energy: -299.906318 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -870.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.536743 (E_RNA) where: Base-Base interactions energy: -599.017 where: short stacking energy: -243.048 Base-Backbone interact. energy: 3.046 local terms energy: -274.565574 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -685.720593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.720593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.797410 (E_RNA) where: Base-Base interactions energy: -462.749 where: short stacking energy: -208.525 Base-Backbone interact. energy: 0.724 local terms energy: -224.773059 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -683.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.436464 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -181.630 Base-Backbone interact. energy: 2.852 local terms energy: -255.896037 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1249.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.445962 (E_RNA) where: Base-Base interactions energy: -858.980 where: short stacking energy: -378.562 Base-Backbone interact. energy: -2.809 local terms energy: -388.657287 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -88.602 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -116.499 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1228.786435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.786435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.368372 (E_RNA) where: Base-Base interactions energy: -847.552 where: short stacking energy: -361.983 Base-Backbone interact. energy: -1.039 local terms energy: -380.776977 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -119.352 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1141.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.166992 (E_RNA) where: Base-Base interactions energy: -789.555 where: short stacking energy: -327.856 Base-Backbone interact. energy: -0.931 local terms energy: -351.681158 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -97.370 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1058.159148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.159148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.756887 (E_RNA) where: Base-Base interactions energy: -705.998 where: short stacking energy: -315.404 Base-Backbone interact. energy: 1.803 local terms energy: -354.561510 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -99.538 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1038.029404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.029404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.774148 (E_RNA) where: Base-Base interactions energy: -703.740 where: short stacking energy: -303.880 Base-Backbone interact. energy: 0.185 local terms energy: -336.218614 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1023.055171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.055171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.998553 (E_RNA) where: Base-Base interactions energy: -680.070 where: short stacking energy: -303.216 Base-Backbone interact. energy: -0.701 local terms energy: -343.227269 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -943.194411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.194411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.184690 (E_RNA) where: Base-Base interactions energy: -641.739 where: short stacking energy: -264.339 Base-Backbone interact. energy: -0.482 local terms energy: -301.963839 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -850.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.566968 (E_RNA) where: Base-Base interactions energy: -560.950 where: short stacking energy: -243.634 Base-Backbone interact. energy: -1.478 local terms energy: -289.139640 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -688.269000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.269000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.764299 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.469 local terms energy: -272.473031 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -662.745937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.745937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.957290 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -163.540 Base-Backbone interact. energy: 0.899 local terms energy: -263.645973 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1244.268752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.268752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.849172 (E_RNA) where: Base-Base interactions energy: -859.823 where: short stacking energy: -359.157 Base-Backbone interact. energy: -1.472 local terms energy: -383.554630 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -108.501 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1226.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.812983 (E_RNA) where: Base-Base interactions energy: -858.837 where: short stacking energy: -351.612 Base-Backbone interact. energy: -1.012 local terms energy: -366.964406 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -112.928 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1133.522580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.522580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.119362 (E_RNA) where: Base-Base interactions energy: -779.508 where: short stacking energy: -327.913 Base-Backbone interact. energy: -0.833 local terms energy: -353.777556 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -97.890 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1050.048622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.048622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.349066 (E_RNA) where: Base-Base interactions energy: -710.195 where: short stacking energy: -306.619 Base-Backbone interact. energy: -0.343 local terms energy: -339.811316 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -85.932 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1028.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.576696 (E_RNA) where: Base-Base interactions energy: -693.867 where: short stacking energy: -302.272 Base-Backbone interact. energy: 2.303 local terms energy: -338.012861 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -93.848 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -988.050450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.918199 (E_RNA) where: Base-Base interactions energy: -677.876 where: short stacking energy: -299.467 Base-Backbone interact. energy: 1.698 local terms energy: -312.739573 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -89.362 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -838.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.802912 (E_RNA) where: Base-Base interactions energy: -563.171 where: short stacking energy: -251.739 Base-Backbone interact. energy: -1.295 local terms energy: -275.337216 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -856.175984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.289072 (E_RNA) where: Base-Base interactions energy: -561.431 where: short stacking energy: -241.565 Base-Backbone interact. energy: -1.154 local terms energy: -294.704677 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -706.550010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.550010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.301785 (E_RNA) where: Base-Base interactions energy: -463.130 where: short stacking energy: -204.195 Base-Backbone interact. energy: -1.171 local terms energy: -243.001027 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -662.808769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.808769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.779819 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -178.238 Base-Backbone interact. energy: 1.019 local terms energy: -244.150041 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1243.085846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.085846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.925575 (E_RNA) where: Base-Base interactions energy: -858.683 where: short stacking energy: -357.247 Base-Backbone interact. energy: -3.598 local terms energy: -381.644086 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -113.421 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1223.880005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.880005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.063051 (E_RNA) where: Base-Base interactions energy: -848.733 where: short stacking energy: -360.795 Base-Backbone interact. energy: -0.843 local terms energy: -374.486859 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -118.076 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1102.843185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.843185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.319901 (E_RNA) where: Base-Base interactions energy: -758.264 where: short stacking energy: -314.551 Base-Backbone interact. energy: -0.914 local terms energy: -344.141546 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -93.575 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1072.275012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.275012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.568921 (E_RNA) where: Base-Base interactions energy: -721.440 where: short stacking energy: -333.339 Base-Backbone interact. energy: -1.075 local terms energy: -350.054094 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1034.715513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.095131 (E_RNA) where: Base-Base interactions energy: -694.589 where: short stacking energy: -310.898 Base-Backbone interact. energy: -0.917 local terms energy: -339.589395 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -993.380948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.380948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.744433 (E_RNA) where: Base-Base interactions energy: -683.958 where: short stacking energy: -302.919 Base-Backbone interact. energy: -1.088 local terms energy: -308.697820 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -67.661 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -86.157 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -825.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.523718 (E_RNA) where: Base-Base interactions energy: -537.546 where: short stacking energy: -221.869 Base-Backbone interact. energy: 4.466 local terms energy: -293.443319 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -848.541499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.541499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.369715 (E_RNA) where: Base-Base interactions energy: -562.116 where: short stacking energy: -227.830 Base-Backbone interact. energy: 0.810 local terms energy: -288.064548 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -723.407385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.407385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.918385 (E_RNA) where: Base-Base interactions energy: -487.895 where: short stacking energy: -202.110 Base-Backbone interact. energy: 1.471 local terms energy: -237.495097 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -737.418541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.418541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.279672 (E_RNA) where: Base-Base interactions energy: -469.145 where: short stacking energy: -209.017 Base-Backbone interact. energy: -0.404 local terms energy: -268.731186 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1247.190447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.190447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.612608 (E_RNA) where: Base-Base interactions energy: -847.952 where: short stacking energy: -368.716 Base-Backbone interact. energy: 0.649 local terms energy: -400.309197 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -80.843 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -117.541 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1234.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.620557 (E_RNA) where: Base-Base interactions energy: -851.038 where: short stacking energy: -346.127 Base-Backbone interact. energy: -1.601 local terms energy: -382.981066 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -108.035 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1099.143447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.143447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.641676 (E_RNA) where: Base-Base interactions energy: -757.275 where: short stacking energy: -318.460 Base-Backbone interact. energy: -0.239 local terms energy: -342.127445 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -85.346 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1047.012145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.012145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.413150 (E_RNA) where: Base-Base interactions energy: -722.545 where: short stacking energy: -298.644 Base-Backbone interact. energy: -0.494 local terms energy: -324.374262 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1020.601638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.601638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.227337 (E_RNA) where: Base-Base interactions energy: -690.362 where: short stacking energy: -286.841 Base-Backbone interact. energy: -0.876 local terms energy: -329.989466 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -985.414760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.265560 (E_RNA) where: Base-Base interactions energy: -671.243 where: short stacking energy: -304.318 Base-Backbone interact. energy: -0.386 local terms energy: -314.636817 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -918.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.778502 (E_RNA) where: Base-Base interactions energy: -622.876 where: short stacking energy: -246.926 Base-Backbone interact. energy: -1.129 local terms energy: -295.773150 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -804.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.158640 (E_RNA) where: Base-Base interactions energy: -515.931 where: short stacking energy: -230.360 Base-Backbone interact. energy: -0.438 local terms energy: -289.789535 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -726.604665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.604665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.492274 (E_RNA) where: Base-Base interactions energy: -473.595 where: short stacking energy: -211.306 Base-Backbone interact. energy: 0.184 local terms energy: -254.081978 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -771.945110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.945110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.807847 (E_RNA) where: Base-Base interactions energy: -519.220 where: short stacking energy: -214.025 Base-Backbone interact. energy: 8.319 local terms energy: -266.906577 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1258.674113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.674113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.003895 (E_RNA) where: Base-Base interactions energy: -869.065 where: short stacking energy: -373.565 Base-Backbone interact. energy: -2.166 local terms energy: -387.773218 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -81.292 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -119.505 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1229.056702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.056702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.510646 (E_RNA) where: Base-Base interactions energy: -844.480 where: short stacking energy: -348.249 Base-Backbone interact. energy: -3.014 local terms energy: -382.016554 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -110.319 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1090.797921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.797921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.011715 (E_RNA) where: Base-Base interactions energy: -746.103 where: short stacking energy: -315.065 Base-Backbone interact. energy: 0.279 local terms energy: -346.187461 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -77.722 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -90.121 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1031.411607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.411607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.561282 (E_RNA) where: Base-Base interactions energy: -693.025 where: short stacking energy: -327.721 Base-Backbone interact. energy: -0.720 local terms energy: -338.816985 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -84.705 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -94.325 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1011.429828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.429828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.963237 (E_RNA) where: Base-Base interactions energy: -673.856 where: short stacking energy: -297.138 Base-Backbone interact. energy: -0.346 local terms energy: -337.760565 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -78.247 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -89.280 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -967.397902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.397902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.242061 (E_RNA) where: Base-Base interactions energy: -640.433 where: short stacking energy: -276.846 Base-Backbone interact. energy: 0.677 local terms energy: -329.485954 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -876.275825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.275825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.999663 (E_RNA) where: Base-Base interactions energy: -589.343 where: short stacking energy: -258.628 Base-Backbone interact. energy: -1.250 local terms energy: -286.406631 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -780.250665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.250665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.645102 (E_RNA) where: Base-Base interactions energy: -494.984 where: short stacking energy: -214.271 Base-Backbone interact. energy: 0.631 local terms energy: -288.292970 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -709.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.865834 (E_RNA) where: Base-Base interactions energy: -458.104 where: short stacking energy: -205.145 Base-Backbone interact. energy: -1.629 local terms energy: -250.132927 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -778.093793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.093793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.506597 (E_RNA) where: Base-Base interactions energy: -510.583 where: short stacking energy: -212.237 Base-Backbone interact. energy: 0.097 local terms energy: -268.020787 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1248.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.386087 (E_RNA) where: Base-Base interactions energy: -838.418 where: short stacking energy: -373.545 Base-Backbone interact. energy: -0.694 local terms energy: -410.274268 where: bonds (distance) C4'-P energy: -72.282 bonds (distance) P-C4' energy: -80.231 flat angles C4'-P-C4' energy: -83.133 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -117.654 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1229.624331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.624331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.995720 (E_RNA) where: Base-Base interactions energy: -853.496 where: short stacking energy: -340.792 Base-Backbone interact. energy: -0.464 local terms energy: -376.036269 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -113.603 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1107.748495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.748495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.324673 (E_RNA) where: Base-Base interactions energy: -744.952 where: short stacking energy: -321.431 Base-Backbone interact. energy: 0.449 local terms energy: -363.821613 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -110.493 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1021.686255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.686255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.294502 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -305.973 Base-Backbone interact. energy: 0.694 local terms energy: -334.259609 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -52.841 tors. eta vs tors. theta energy: -92.734 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1033.249315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.249315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.522399 (E_RNA) where: Base-Base interactions energy: -699.142 where: short stacking energy: -304.471 Base-Backbone interact. energy: -0.766 local terms energy: -333.614012 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1027.063302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.063302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.416452 (E_RNA) where: Base-Base interactions energy: -691.844 where: short stacking energy: -296.987 Base-Backbone interact. energy: -1.219 local terms energy: -334.353504 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -66.354 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -91.419 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -877.144274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.144274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.916818 (E_RNA) where: Base-Base interactions energy: -591.854 where: short stacking energy: -251.837 Base-Backbone interact. energy: -1.187 local terms energy: -284.876202 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -811.693432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.693432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.503933 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -212.667 Base-Backbone interact. energy: -2.062 local terms energy: -265.222161 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -790.704798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.704798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.087833 (E_RNA) where: Base-Base interactions energy: -550.615 where: short stacking energy: -250.178 Base-Backbone interact. energy: -1.629 local terms energy: -239.843824 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -674.571203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.571203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.028296 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -185.894 Base-Backbone interact. energy: -1.040 local terms energy: -237.219732 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1264.324092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.324092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.596491 (E_RNA) where: Base-Base interactions energy: -874.659 where: short stacking energy: -372.579 Base-Backbone interact. energy: 0.165 local terms energy: -390.102288 where: bonds (distance) C4'-P energy: -71.318 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -117.472 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1235.804294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.971448 (E_RNA) where: Base-Base interactions energy: -873.456 where: short stacking energy: -351.476 Base-Backbone interact. energy: -2.228 local terms energy: -360.287013 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -83.765 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -105.964 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1135.374491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.374491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.537348 (E_RNA) where: Base-Base interactions energy: -766.028 where: short stacking energy: -323.179 Base-Backbone interact. energy: 1.791 local terms energy: -371.300371 where: bonds (distance) C4'-P energy: -70.491 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -101.556 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1042.620614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.620614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.974878 (E_RNA) where: Base-Base interactions energy: -699.837 where: short stacking energy: -312.812 Base-Backbone interact. energy: -0.439 local terms energy: -342.699431 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -90.887 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1050.363133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.612486 (E_RNA) where: Base-Base interactions energy: -717.313 where: short stacking energy: -303.965 Base-Backbone interact. energy: -0.061 local terms energy: -333.238229 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1023.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.113809 (E_RNA) where: Base-Base interactions energy: -705.875 where: short stacking energy: -310.026 Base-Backbone interact. energy: -1.638 local terms energy: -316.600090 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -910.075741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.075741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.221734 (E_RNA) where: Base-Base interactions energy: -615.308 where: short stacking energy: -250.960 Base-Backbone interact. energy: 0.060 local terms energy: -294.973939 where: bonds (distance) C4'-P energy: -61.811 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -838.756270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.756270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.666650 (E_RNA) where: Base-Base interactions energy: -543.538 where: short stacking energy: -230.024 Base-Backbone interact. energy: 1.126 local terms energy: -297.255334 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -782.719914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.719914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.012808 (E_RNA) where: Base-Base interactions energy: -511.087 where: short stacking energy: -205.375 Base-Backbone interact. energy: -0.581 local terms energy: -272.345229 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -667.715061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.715061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.874401 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -181.225 Base-Backbone interact. energy: -1.163 local terms energy: -256.653833 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1253.185742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.185742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.097782 (E_RNA) where: Base-Base interactions energy: -861.847 where: short stacking energy: -365.738 Base-Backbone interact. energy: -1.216 local terms energy: -391.034956 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -85.745 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -113.677 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1241.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.782482 (E_RNA) where: Base-Base interactions energy: -850.069 where: short stacking energy: -362.929 Base-Backbone interact. energy: -2.019 local terms energy: -389.693571 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -81.743 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -112.911 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1113.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.347503 (E_RNA) where: Base-Base interactions energy: -771.980 where: short stacking energy: -325.981 Base-Backbone interact. energy: -0.980 local terms energy: -341.387682 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -72.960 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -95.921 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1040.205316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.205316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.503274 (E_RNA) where: Base-Base interactions energy: -701.276 where: short stacking energy: -307.469 Base-Backbone interact. energy: 1.335 local terms energy: -341.561753 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -93.998 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1057.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.220099 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -316.815 Base-Backbone interact. energy: -0.503 local terms energy: -322.032704 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -88.873 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -947.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.824337 (E_RNA) where: Base-Base interactions energy: -628.803 where: short stacking energy: -257.176 Base-Backbone interact. energy: -1.101 local terms energy: -317.920474 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -899.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.084235 (E_RNA) where: Base-Base interactions energy: -610.050 where: short stacking energy: -252.602 Base-Backbone interact. energy: 0.879 local terms energy: -292.913838 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -76.017 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -798.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.150144 (E_RNA) where: Base-Base interactions energy: -545.791 where: short stacking energy: -225.400 Base-Backbone interact. energy: 2.827 local terms energy: -263.186089 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -771.843675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.843675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.979541 (E_RNA) where: Base-Base interactions energy: -521.380 where: short stacking energy: -211.390 Base-Backbone interact. energy: -1.048 local terms energy: -250.551154 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -675.909437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.909437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.974195 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -188.588 Base-Backbone interact. energy: 0.120 local terms energy: -245.363773 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1271.479470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.479470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.805397 (E_RNA) where: Base-Base interactions energy: -888.860 where: short stacking energy: -364.925 Base-Backbone interact. energy: -1.284 local terms energy: -381.661604 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -78.609 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -116.541 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1234.890660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.890660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.170137 (E_RNA) where: Base-Base interactions energy: -848.193 where: short stacking energy: -346.697 Base-Backbone interact. energy: -0.168 local terms energy: -386.808341 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -71.131 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -112.144 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1114.173802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.173802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.599685 (E_RNA) where: Base-Base interactions energy: -768.614 where: short stacking energy: -318.028 Base-Backbone interact. energy: -1.100 local terms energy: -344.885262 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -75.023 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1070.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.672250 (E_RNA) where: Base-Base interactions energy: -738.407 where: short stacking energy: -334.555 Base-Backbone interact. energy: -1.089 local terms energy: -331.176252 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -65.482 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1033.862170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.862170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.872897 (E_RNA) where: Base-Base interactions energy: -674.074 where: short stacking energy: -286.852 Base-Backbone interact. energy: 5.129 local terms energy: -365.928121 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -74.824 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -100.815 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -953.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.898855 (E_RNA) where: Base-Base interactions energy: -652.967 where: short stacking energy: -273.227 Base-Backbone interact. energy: -0.569 local terms energy: -300.362947 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -897.945819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.945819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.412932 (E_RNA) where: Base-Base interactions energy: -605.517 where: short stacking energy: -250.993 Base-Backbone interact. energy: -1.001 local terms energy: -291.894730 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -829.570037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.570037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.302450 (E_RNA) where: Base-Base interactions energy: -560.008 where: short stacking energy: -229.539 Base-Backbone interact. energy: 3.794 local terms energy: -274.089077 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -754.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.604637 (E_RNA) where: Base-Base interactions energy: -527.663 where: short stacking energy: -238.974 Base-Backbone interact. energy: -1.457 local terms energy: -226.484570 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -695.626821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.626821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.616930 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -191.477 Base-Backbone interact. energy: -0.711 local terms energy: -251.347434 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1253.113834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.113834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.639656 (E_RNA) where: Base-Base interactions energy: -864.059 where: short stacking energy: -373.604 Base-Backbone interact. energy: -0.536 local terms energy: -390.044430 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -114.065 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1227.288135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.288135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.715850 (E_RNA) where: Base-Base interactions energy: -840.106 where: short stacking energy: -338.268 Base-Backbone interact. energy: -0.645 local terms energy: -386.964890 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -79.324 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -109.299 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1098.509898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.509898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.671926 (E_RNA) where: Base-Base interactions energy: -746.063 where: short stacking energy: -312.273 Base-Backbone interact. energy: -0.697 local terms energy: -351.912539 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -79.825 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -95.703 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1023.428175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.794875 (E_RNA) where: Base-Base interactions energy: -696.205 where: short stacking energy: -285.111 Base-Backbone interact. energy: -1.337 local terms energy: -326.253585 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1019.682557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.682557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.845915 (E_RNA) where: Base-Base interactions energy: -691.654 where: short stacking energy: -313.740 Base-Backbone interact. energy: -0.836 local terms energy: -327.356755 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -965.609924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.609924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.112055 (E_RNA) where: Base-Base interactions energy: -649.740 where: short stacking energy: -291.439 Base-Backbone interact. energy: 1.641 local terms energy: -318.012575 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -862.401141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.401141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.731336 (E_RNA) where: Base-Base interactions energy: -573.045 where: short stacking energy: -219.940 Base-Backbone interact. energy: -2.945 local terms energy: -286.740720 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -816.174332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.174332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.847702 (E_RNA) where: Base-Base interactions energy: -550.088 where: short stacking energy: -224.468 Base-Backbone interact. energy: -0.792 local terms energy: -265.968592 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -792.227959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.227959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.099085 (E_RNA) where: Base-Base interactions energy: -514.654 where: short stacking energy: -218.683 Base-Backbone interact. energy: 0.102 local terms energy: -278.547044 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -699.644471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.595461 (E_RNA) where: Base-Base interactions energy: -458.503 where: short stacking energy: -198.514 Base-Backbone interact. energy: 0.858 local terms energy: -243.951058 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1255.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.155068 (E_RNA) where: Base-Base interactions energy: -878.805 where: short stacking energy: -375.213 Base-Backbone interact. energy: 1.434 local terms energy: -378.784597 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1222.665765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.665765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.096112 (E_RNA) where: Base-Base interactions energy: -836.111 where: short stacking energy: -344.615 Base-Backbone interact. energy: -1.219 local terms energy: -385.765681 where: bonds (distance) C4'-P energy: -68.856 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -80.241 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -113.583 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1135.119162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.119162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.867861 (E_RNA) where: Base-Base interactions energy: -763.936 where: short stacking energy: -321.582 Base-Backbone interact. energy: -1.337 local terms energy: -370.594784 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -74.539 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -102.115 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1029.429836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.386579 (E_RNA) where: Base-Base interactions energy: -692.984 where: short stacking energy: -317.206 Base-Backbone interact. energy: -1.594 local terms energy: -335.808857 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -96.534 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1052.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.882121 (E_RNA) where: Base-Base interactions energy: -715.162 where: short stacking energy: -311.561 Base-Backbone interact. energy: 2.426 local terms energy: -340.146210 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -961.610286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.852405 (E_RNA) where: Base-Base interactions energy: -657.614 where: short stacking energy: -286.127 Base-Backbone interact. energy: -1.816 local terms energy: -302.422795 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -870.270611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.270611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.012057 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.729 local terms energy: -291.962602 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -69.230 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -821.220127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.220127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.681059 (E_RNA) where: Base-Base interactions energy: -537.774 where: short stacking energy: -234.855 Base-Backbone interact. energy: -2.138 local terms energy: -281.768880 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -812.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.966528 (E_RNA) where: Base-Base interactions energy: -547.137 where: short stacking energy: -224.265 Base-Backbone interact. energy: -0.047 local terms energy: -266.782935 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -683.381116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.381116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.169412 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -193.876 Base-Backbone interact. energy: -0.835 local terms energy: -238.750853 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1250.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.343429 (E_RNA) where: Base-Base interactions energy: -867.268 where: short stacking energy: -361.723 Base-Backbone interact. energy: 0.729 local terms energy: -384.804459 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -112.781 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1220.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.195549 (E_RNA) where: Base-Base interactions energy: -854.106 where: short stacking energy: -360.613 Base-Backbone interact. energy: -0.396 local terms energy: -366.693082 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -110.231 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1130.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.518774 (E_RNA) where: Base-Base interactions energy: -777.522 where: short stacking energy: -336.946 Base-Backbone interact. energy: 0.384 local terms energy: -353.380912 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -98.207 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1051.701510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.701510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.349073 (E_RNA) where: Base-Base interactions energy: -719.053 where: short stacking energy: -299.585 Base-Backbone interact. energy: 4.687 local terms energy: -338.983110 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -91.256 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1052.444540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.444540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.346214 (E_RNA) where: Base-Base interactions energy: -705.979 where: short stacking energy: -287.494 Base-Backbone interact. energy: -0.468 local terms energy: -346.899159 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -67.690 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -953.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.843879 (E_RNA) where: Base-Base interactions energy: -637.522 where: short stacking energy: -270.029 Base-Backbone interact. energy: 1.032 local terms energy: -317.354264 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -75.697 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -860.401657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.401657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.782084 (E_RNA) where: Base-Base interactions energy: -577.492 where: short stacking energy: -242.754 Base-Backbone interact. energy: 0.001 local terms energy: -283.291616 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -791.842342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.842342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.069382 (E_RNA) where: Base-Base interactions energy: -524.633 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.677 local terms energy: -267.759008 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -754.446000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.446000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.953416 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.804 local terms energy: -260.140959 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -686.874032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.874032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.391517 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -203.362 Base-Backbone interact. energy: 2.142 local terms energy: -248.821206 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1256.241260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.241260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.780518 (E_RNA) where: Base-Base interactions energy: -869.428 where: short stacking energy: -380.774 Base-Backbone interact. energy: -1.397 local terms energy: -385.955084 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -116.515 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1208.707120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.707120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.656718 (E_RNA) where: Base-Base interactions energy: -819.105 where: short stacking energy: -323.869 Base-Backbone interact. energy: 3.062 local terms energy: -393.613603 where: bonds (distance) C4'-P energy: -69.000 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -106.268 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1126.031744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.031744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.499013 (E_RNA) where: Base-Base interactions energy: -766.873 where: short stacking energy: -312.632 Base-Backbone interact. energy: -0.382 local terms energy: -359.244001 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1054.354471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.354471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.036710 (E_RNA) where: Base-Base interactions energy: -698.435 where: short stacking energy: -307.329 Base-Backbone interact. energy: -1.614 local terms energy: -354.987735 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -96.303 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1033.435971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.435971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.525052 (E_RNA) where: Base-Base interactions energy: -685.659 where: short stacking energy: -317.884 Base-Backbone interact. energy: 0.132 local terms energy: -348.998046 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -76.327 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -928.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.993808 (E_RNA) where: Base-Base interactions energy: -616.246 where: short stacking energy: -272.982 Base-Backbone interact. energy: -0.731 local terms energy: -312.017065 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -832.936868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.936868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.416909 (E_RNA) where: Base-Base interactions energy: -555.483 where: short stacking energy: -230.367 Base-Backbone interact. energy: 0.739 local terms energy: -278.672529 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -809.305772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.305772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.686987 (E_RNA) where: Base-Base interactions energy: -536.761 where: short stacking energy: -232.367 Base-Backbone interact. energy: 0.326 local terms energy: -276.252153 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -763.296479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.296479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.518822 (E_RNA) where: Base-Base interactions energy: -489.178 where: short stacking energy: -218.302 Base-Backbone interact. energy: 0.716 local terms energy: -277.057087 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -636.415501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.572250 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -172.531 Base-Backbone interact. energy: -2.376 local terms energy: -226.805653 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1255.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.492616 (E_RNA) where: Base-Base interactions energy: -876.490 where: short stacking energy: -365.148 Base-Backbone interact. energy: 3.922 local terms energy: -382.924659 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -79.719 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -112.667 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1254.094671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.094671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.561193 (E_RNA) where: Base-Base interactions energy: -856.060 where: short stacking energy: -364.134 Base-Backbone interact. energy: -3.161 local terms energy: -396.340034 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -112.326 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1110.430080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.430080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.848473 (E_RNA) where: Base-Base interactions energy: -758.752 where: short stacking energy: -328.525 Base-Backbone interact. energy: -0.376 local terms energy: -351.719588 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -100.857 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1087.521196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.521196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.276923 (E_RNA) where: Base-Base interactions energy: -732.098 where: short stacking energy: -318.192 Base-Backbone interact. energy: -1.103 local terms energy: -355.076585 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -99.417 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1036.720082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.047418 (E_RNA) where: Base-Base interactions energy: -673.409 where: short stacking energy: -283.453 Base-Backbone interact. energy: -2.170 local terms energy: -361.469256 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -98.623 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -946.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.384880 (E_RNA) where: Base-Base interactions energy: -646.950 where: short stacking energy: -280.895 Base-Backbone interact. energy: -0.436 local terms energy: -299.998461 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -832.390444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.390444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.200530 (E_RNA) where: Base-Base interactions energy: -532.174 where: short stacking energy: -213.656 Base-Backbone interact. energy: -0.472 local terms energy: -301.554058 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -814.667099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.667099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.038409 (E_RNA) where: Base-Base interactions energy: -544.211 where: short stacking energy: -230.738 Base-Backbone interact. energy: -0.650 local terms energy: -270.177688 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -775.760907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.012222 (E_RNA) where: Base-Base interactions energy: -516.558 where: short stacking energy: -232.921 Base-Backbone interact. energy: 3.221 local terms energy: -263.675084 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -638.386677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.386677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.648713 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -191.496 Base-Backbone interact. energy: 0.833 local terms energy: -233.895651 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1264.617938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.617938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.294207 (E_RNA) where: Base-Base interactions energy: -867.163 where: short stacking energy: -363.206 Base-Backbone interact. energy: -1.643 local terms energy: -397.487581 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -115.631 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1234.680027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.680027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.985113 (E_RNA) where: Base-Base interactions energy: -849.512 where: short stacking energy: -367.159 Base-Backbone interact. energy: -1.436 local terms energy: -384.037333 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -79.797 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -115.428 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1138.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.007604 (E_RNA) where: Base-Base interactions energy: -784.943 where: short stacking energy: -328.432 Base-Backbone interact. energy: -0.207 local terms energy: -353.858176 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -105.401 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1034.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.128873 (E_RNA) where: Base-Base interactions energy: -715.833 where: short stacking energy: -295.590 Base-Backbone interact. energy: -0.672 local terms energy: -318.623131 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1058.572927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.572927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.605907 (E_RNA) where: Base-Base interactions energy: -699.082 where: short stacking energy: -326.506 Base-Backbone interact. energy: -1.950 local terms energy: -359.574269 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -105.058 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -943.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.213750 (E_RNA) where: Base-Base interactions energy: -644.383 where: short stacking energy: -287.443 Base-Backbone interact. energy: 0.036 local terms energy: -299.866411 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -823.836466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.836466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.629227 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -231.623 Base-Backbone interact. energy: 0.443 local terms energy: -277.353491 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -808.670140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.670140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.581901 (E_RNA) where: Base-Base interactions energy: -541.521 where: short stacking energy: -223.008 Base-Backbone interact. energy: -0.698 local terms energy: -267.363189 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -794.455360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.455360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.931394 (E_RNA) where: Base-Base interactions energy: -539.507 where: short stacking energy: -213.827 Base-Backbone interact. energy: -2.095 local terms energy: -253.329748 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -677.037070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.037070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.973998 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -205.596 Base-Backbone interact. energy: -1.669 local terms energy: -227.106709 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1261.175708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.175708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.552651 (E_RNA) where: Base-Base interactions energy: -867.314 where: short stacking energy: -370.490 Base-Backbone interact. energy: -0.881 local terms energy: -394.357283 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -122.791 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1243.101728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.101728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.439508 (E_RNA) where: Base-Base interactions energy: -863.505 where: short stacking energy: -361.712 Base-Backbone interact. energy: -3.279 local terms energy: -376.655111 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -113.257 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1142.748282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.130523 (E_RNA) where: Base-Base interactions energy: -789.271 where: short stacking energy: -321.590 Base-Backbone interact. energy: -1.146 local terms energy: -353.713517 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -97.220 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1039.278675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.278675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.660423 (E_RNA) where: Base-Base interactions energy: -695.866 where: short stacking energy: -320.939 Base-Backbone interact. energy: 0.918 local terms energy: -344.712083 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1067.314088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.314088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.416129 (E_RNA) where: Base-Base interactions energy: -734.147 where: short stacking energy: -308.924 Base-Backbone interact. energy: 0.282 local terms energy: -334.551271 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -943.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.762545 (E_RNA) where: Base-Base interactions energy: -632.515 where: short stacking energy: -282.134 Base-Backbone interact. energy: -0.974 local terms energy: -310.273813 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -89.048 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -801.283770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.283770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.924819 (E_RNA) where: Base-Base interactions energy: -517.039 where: short stacking energy: -220.262 Base-Backbone interact. energy: 0.237 local terms energy: -285.122717 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -812.565153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.565153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.302735 (E_RNA) where: Base-Base interactions energy: -536.187 where: short stacking energy: -223.915 Base-Backbone interact. energy: 1.896 local terms energy: -279.011560 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -797.756940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.756940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.793305 (E_RNA) where: Base-Base interactions energy: -531.516 where: short stacking energy: -228.195 Base-Backbone interact. energy: -0.272 local terms energy: -267.005408 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -708.604913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.604913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279005 (E_RNA) where: Base-Base interactions energy: -465.035 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.784 local terms energy: -244.459935 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1255.853280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.853280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.406045 (E_RNA) where: Base-Base interactions energy: -869.679 where: short stacking energy: -361.871 Base-Backbone interact. energy: -0.626 local terms energy: -386.100760 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -85.601 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -116.901 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1219.105781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.105781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.898313 (E_RNA) where: Base-Base interactions energy: -858.456 where: short stacking energy: -378.520 Base-Backbone interact. energy: -1.702 local terms energy: -359.740976 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -108.525 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1125.636909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.636909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.170756 (E_RNA) where: Base-Base interactions energy: -780.156 where: short stacking energy: -333.221 Base-Backbone interact. energy: 0.779 local terms energy: -346.794185 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1069.758872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.758872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.417095 (E_RNA) where: Base-Base interactions energy: -725.231 where: short stacking energy: -300.990 Base-Backbone interact. energy: -0.921 local terms energy: -344.265299 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -96.448 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1026.453722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.453722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.653737 (E_RNA) where: Base-Base interactions energy: -692.765 where: short stacking energy: -287.038 Base-Backbone interact. energy: -0.830 local terms energy: -333.059011 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -69.044 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -968.764211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.764211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.366460 (E_RNA) where: Base-Base interactions energy: -655.558 where: short stacking energy: -286.501 Base-Backbone interact. energy: -1.319 local terms energy: -312.488698 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -794.610245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.610245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.681367 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -238.701 Base-Backbone interact. energy: -0.009 local terms energy: -256.764907 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -819.451257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.263467 (E_RNA) where: Base-Base interactions energy: -522.264 where: short stacking energy: -217.464 Base-Backbone interact. energy: 1.384 local terms energy: -299.383045 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -72.856 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -769.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.657089 (E_RNA) where: Base-Base interactions energy: -520.530 where: short stacking energy: -222.210 Base-Backbone interact. energy: 0.378 local terms energy: -249.505522 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -700.981099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.981099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.581093 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -189.289 Base-Backbone interact. energy: -0.703 local terms energy: -253.674392 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1268.663053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.663053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.533989 (E_RNA) where: Base-Base interactions energy: -877.587 where: short stacking energy: -384.106 Base-Backbone interact. energy: 0.982 local terms energy: -392.929553 where: bonds (distance) C4'-P energy: -73.281 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -81.878 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -112.170 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1229.778982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.778982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.988101 (E_RNA) where: Base-Base interactions energy: -841.403 where: short stacking energy: -371.283 Base-Backbone interact. energy: -2.465 local terms energy: -386.119996 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1105.738558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.738558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.420247 (E_RNA) where: Base-Base interactions energy: -758.439 where: short stacking energy: -318.914 Base-Backbone interact. energy: -1.842 local terms energy: -346.138865 where: bonds (distance) C4'-P energy: -66.475 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1095.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.641092 (E_RNA) where: Base-Base interactions energy: -744.000 where: short stacking energy: -321.585 Base-Backbone interact. energy: -0.031 local terms energy: -352.609934 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -85.736 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -97.461 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1006.063678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.063678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.139451 (E_RNA) where: Base-Base interactions energy: -675.687 where: short stacking energy: -301.271 Base-Backbone interact. energy: -0.926 local terms energy: -330.526355 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -929.424863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.424863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.928656 (E_RNA) where: Base-Base interactions energy: -630.328 where: short stacking energy: -268.289 Base-Backbone interact. energy: -0.411 local terms energy: -299.190085 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -824.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.812828 (E_RNA) where: Base-Base interactions energy: -560.106 where: short stacking energy: -239.976 Base-Backbone interact. energy: -1.060 local terms energy: -263.646881 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -802.784031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.784031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.916182 (E_RNA) where: Base-Base interactions energy: -525.811 where: short stacking energy: -227.771 Base-Backbone interact. energy: 0.268 local terms energy: -278.372780 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -707.676530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.676530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.965270 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -192.487 Base-Backbone interact. energy: -1.172 local terms energy: -262.524100 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -750.158288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.158288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.552165 (E_RNA) where: Base-Base interactions energy: -500.729 where: short stacking energy: -206.761 Base-Backbone interact. energy: -1.113 local terms energy: -250.710801 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1268.092766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.092766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.645428 (E_RNA) where: Base-Base interactions energy: -860.473 where: short stacking energy: -363.541 Base-Backbone interact. energy: -2.829 local terms energy: -405.343258 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -78.459 flat angles C4'-P-C4' energy: -87.204 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -113.909 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1224.133054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.888062 (E_RNA) where: Base-Base interactions energy: -835.549 where: short stacking energy: -358.281 Base-Backbone interact. energy: -2.735 local terms energy: -386.604049 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -118.884 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1116.394123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.394123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.094139 (E_RNA) where: Base-Base interactions energy: -760.931 where: short stacking energy: -321.775 Base-Backbone interact. energy: -2.563 local terms energy: -353.599609 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -69.849 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -96.867 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1049.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.148514 (E_RNA) where: Base-Base interactions energy: -709.628 where: short stacking energy: -329.959 Base-Backbone interact. energy: -0.969 local terms energy: -339.551032 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1039.345359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.345359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.794611 (E_RNA) where: Base-Base interactions energy: -710.406 where: short stacking energy: -296.832 Base-Backbone interact. energy: -0.080 local terms energy: -331.309213 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -50.505 tors. eta vs tors. theta energy: -90.275 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -932.041936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.041936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.886799 (E_RNA) where: Base-Base interactions energy: -633.767 where: short stacking energy: -275.973 Base-Backbone interact. energy: -0.504 local terms energy: -298.615402 where: bonds (distance) C4'-P energy: -64.140 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -78.332 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -825.720259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.720259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.499544 (E_RNA) where: Base-Base interactions energy: -532.886 where: short stacking energy: -221.894 Base-Backbone interact. energy: -1.941 local terms energy: -291.673310 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -865.057565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.057565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.737164 (E_RNA) where: Base-Base interactions energy: -587.746 where: short stacking energy: -247.256 Base-Backbone interact. energy: 0.256 local terms energy: -279.247230 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -718.357675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.357675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.495143 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -199.004 Base-Backbone interact. energy: 1.448 local terms energy: -260.221270 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -64.044 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -730.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.301234 (E_RNA) where: Base-Base interactions energy: -494.257 where: short stacking energy: -197.127 Base-Backbone interact. energy: 1.170 local terms energy: -239.214070 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1251.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.569856 (E_RNA) where: Base-Base interactions energy: -857.730 where: short stacking energy: -372.400 Base-Backbone interact. energy: 2.068 local terms energy: -395.907924 where: bonds (distance) C4'-P energy: -67.682 bonds (distance) P-C4' energy: -79.510 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -112.007 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1203.619747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.619747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.994072 (E_RNA) where: Base-Base interactions energy: -838.217 where: short stacking energy: -356.007 Base-Backbone interact. energy: -1.344 local terms energy: -364.432796 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1095.674760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.674760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.139804 (E_RNA) where: Base-Base interactions energy: -734.528 where: short stacking energy: -325.097 Base-Backbone interact. energy: -1.767 local terms energy: -360.844468 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -100.159 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1066.190049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.190049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.068930 (E_RNA) where: Base-Base interactions energy: -724.288 where: short stacking energy: -314.246 Base-Backbone interact. energy: -0.618 local terms energy: -342.163354 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1070.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.636510 (E_RNA) where: Base-Base interactions energy: -733.288 where: short stacking energy: -308.719 Base-Backbone interact. energy: -0.317 local terms energy: -337.031187 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -95.483 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -937.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.697679 (E_RNA) where: Base-Base interactions energy: -624.583 where: short stacking energy: -266.886 Base-Backbone interact. energy: -0.795 local terms energy: -312.319303 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -855.429242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.429242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.095364 (E_RNA) where: Base-Base interactions energy: -562.678 where: short stacking energy: -246.273 Base-Backbone interact. energy: -0.933 local terms energy: -292.484750 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -836.059709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.059709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.745850 (E_RNA) where: Base-Base interactions energy: -548.974 where: short stacking energy: -218.075 Base-Backbone interact. energy: -0.401 local terms energy: -287.370167 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -743.625882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.625882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.657619 (E_RNA) where: Base-Base interactions energy: -510.067 where: short stacking energy: -212.264 Base-Backbone interact. energy: -2.468 local terms energy: -235.122894 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -665.843488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.843488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.358140 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -179.442 Base-Backbone interact. energy: -0.233 local terms energy: -267.478049 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1251.836423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.836423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.294597 (E_RNA) where: Base-Base interactions energy: -878.805 where: short stacking energy: -381.988 Base-Backbone interact. energy: 1.679 local terms energy: -375.169091 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -115.830 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1224.535348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.535348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.031258 (E_RNA) where: Base-Base interactions energy: -827.384 where: short stacking energy: -354.954 Base-Backbone interact. energy: -1.356 local terms energy: -398.291656 where: bonds (distance) C4'-P energy: -71.595 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -116.761 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1109.676975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.676975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.244711 (E_RNA) where: Base-Base interactions energy: -756.538 where: short stacking energy: -291.413 Base-Backbone interact. energy: -2.148 local terms energy: -351.557808 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -71.017 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1045.276243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.276243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.796917 (E_RNA) where: Base-Base interactions energy: -706.980 where: short stacking energy: -300.596 Base-Backbone interact. energy: -1.266 local terms energy: -337.551441 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -93.079 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1073.244648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.244648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.750714 (E_RNA) where: Base-Base interactions energy: -731.688 where: short stacking energy: -310.976 Base-Backbone interact. energy: 2.908 local terms energy: -345.970484 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -78.888 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -951.883470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.883470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.434248 (E_RNA) where: Base-Base interactions energy: -618.750 where: short stacking energy: -253.431 Base-Backbone interact. energy: -1.807 local terms energy: -331.877737 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -846.216454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.700835 (E_RNA) where: Base-Base interactions energy: -554.225 where: short stacking energy: -250.956 Base-Backbone interact. energy: 1.761 local terms energy: -295.236713 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -793.550848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.550848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.461963 (E_RNA) where: Base-Base interactions energy: -525.072 where: short stacking energy: -225.863 Base-Backbone interact. energy: 0.597 local terms energy: -270.987155 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -734.187892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.187892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.810249 (E_RNA) where: Base-Base interactions energy: -486.129 where: short stacking energy: -209.038 Base-Backbone interact. energy: -0.862 local terms energy: -249.819904 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -678.696005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.696005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.031425 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -188.382 Base-Backbone interact. energy: -1.940 local terms energy: -240.900527 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1259.023925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.023925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.443655 (E_RNA) where: Base-Base interactions energy: -860.840 where: short stacking energy: -359.259 Base-Backbone interact. energy: -1.600 local terms energy: -397.003998 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -118.805 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1229.136276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.136276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.964374 (E_RNA) where: Base-Base interactions energy: -839.997 where: short stacking energy: -365.029 Base-Backbone interact. energy: -1.529 local terms energy: -390.438227 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -57.283 tors. eta vs tors. theta energy: -115.820 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1067.134359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.134359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.403249 (E_RNA) where: Base-Base interactions energy: -705.642 where: short stacking energy: -319.337 Base-Backbone interact. energy: -3.437 local terms energy: -358.324651 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1096.092197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.588653 (E_RNA) where: Base-Base interactions energy: -748.121 where: short stacking energy: -345.297 Base-Backbone interact. energy: -0.957 local terms energy: -347.510558 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -99.079 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1052.268307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.268307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.588600 (E_RNA) where: Base-Base interactions energy: -714.706 where: short stacking energy: -300.774 Base-Backbone interact. energy: -0.620 local terms energy: -338.263117 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -100.846 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -955.872233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.872233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.521887 (E_RNA) where: Base-Base interactions energy: -642.295 where: short stacking energy: -289.089 Base-Backbone interact. energy: -1.143 local terms energy: -313.083601 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -83.865 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -854.226922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.226922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.875084 (E_RNA) where: Base-Base interactions energy: -554.142 where: short stacking energy: -237.382 Base-Backbone interact. energy: 2.198 local terms energy: -302.931167 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -812.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.729259 (E_RNA) where: Base-Base interactions energy: -537.091 where: short stacking energy: -236.386 Base-Backbone interact. energy: 2.615 local terms energy: -278.253355 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -759.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.760775 (E_RNA) where: Base-Base interactions energy: -501.939 where: short stacking energy: -213.026 Base-Backbone interact. energy: 2.092 local terms energy: -260.913318 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -671.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.372827 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -190.005 Base-Backbone interact. energy: 1.980 local terms energy: -244.736225 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1252.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.774762 (E_RNA) where: Base-Base interactions energy: -852.169 where: short stacking energy: -377.679 Base-Backbone interact. energy: 0.016 local terms energy: -401.621795 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -77.952 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -119.101 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1214.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.396835 (E_RNA) where: Base-Base interactions energy: -823.808 where: short stacking energy: -365.242 Base-Backbone interact. energy: -1.475 local terms energy: -391.113930 where: bonds (distance) C4'-P energy: -68.160 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -81.211 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -116.481 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1075.355241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.355241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.199138 (E_RNA) where: Base-Base interactions energy: -728.604 where: short stacking energy: -317.520 Base-Backbone interact. energy: 0.318 local terms energy: -347.913334 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -98.645 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1031.366218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.366218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.349951 (E_RNA) where: Base-Base interactions energy: -685.423 where: short stacking energy: -300.871 Base-Backbone interact. energy: -1.401 local terms energy: -345.525936 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1055.362524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.362524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.725178 (E_RNA) where: Base-Base interactions energy: -720.850 where: short stacking energy: -294.772 Base-Backbone interact. energy: -0.988 local terms energy: -333.886808 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -73.506 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -974.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.611621 (E_RNA) where: Base-Base interactions energy: -658.154 where: short stacking energy: -292.410 Base-Backbone interact. energy: 0.215 local terms energy: -317.673130 where: bonds (distance) C4'-P energy: -66.055 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -844.308492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.308492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.752243 (E_RNA) where: Base-Base interactions energy: -555.817 where: short stacking energy: -251.644 Base-Backbone interact. energy: -0.436 local terms energy: -289.499543 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -820.951917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.951917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.459542 (E_RNA) where: Base-Base interactions energy: -535.638 where: short stacking energy: -235.493 Base-Backbone interact. energy: -1.087 local terms energy: -284.734262 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -779.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.336460 (E_RNA) where: Base-Base interactions energy: -532.582 where: short stacking energy: -222.770 Base-Backbone interact. energy: 0.715 local terms energy: -248.470075 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -696.303040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.303040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.957732 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -202.506 Base-Backbone interact. energy: 1.279 local terms energy: -267.390975 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1249.769531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.769531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.935754 (E_RNA) where: Base-Base interactions energy: -855.690 where: short stacking energy: -365.509 Base-Backbone interact. energy: 0.336 local terms energy: -394.581811 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -77.038 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -116.881 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1209.457551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.457551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.897809 (E_RNA) where: Base-Base interactions energy: -821.980 where: short stacking energy: -356.403 Base-Backbone interact. energy: -1.663 local terms energy: -386.255374 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -114.366 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1093.689688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.689688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.762687 (E_RNA) where: Base-Base interactions energy: -742.558 where: short stacking energy: -324.712 Base-Backbone interact. energy: -1.084 local terms energy: -351.120681 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -99.087 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1031.260054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.260054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.415051 (E_RNA) where: Base-Base interactions energy: -689.035 where: short stacking energy: -309.838 Base-Backbone interact. energy: -3.531 local terms energy: -338.848523 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1028.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.547341 (E_RNA) where: Base-Base interactions energy: -708.134 where: short stacking energy: -297.679 Base-Backbone interact. energy: -1.044 local terms energy: -320.368603 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -975.461027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.461027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.808787 (E_RNA) where: Base-Base interactions energy: -654.608 where: short stacking energy: -287.092 Base-Backbone interact. energy: -1.190 local terms energy: -321.011260 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -80.750 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -93.638 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -852.319849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.319849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.747864 (E_RNA) where: Base-Base interactions energy: -562.991 where: short stacking energy: -245.215 Base-Backbone interact. energy: -0.434 local terms energy: -289.322900 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -849.999352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.215470 (E_RNA) where: Base-Base interactions energy: -573.264 where: short stacking energy: -232.175 Base-Backbone interact. energy: -0.161 local terms energy: -277.790252 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -792.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.195214 (E_RNA) where: Base-Base interactions energy: -526.799 where: short stacking energy: -240.896 Base-Backbone interact. energy: -0.436 local terms energy: -266.960627 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -678.531211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.531211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.998938 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -189.860 Base-Backbone interact. energy: 1.815 local terms energy: -250.347208 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1266.124897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.124897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.589254 (E_RNA) where: Base-Base interactions energy: -853.886 where: short stacking energy: -362.564 Base-Backbone interact. energy: -0.201 local terms energy: -412.502111 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -83.602 flat angles P-C4'-P energy: -62.177 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1220.008629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.008629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.142071 (E_RNA) where: Base-Base interactions energy: -844.744 where: short stacking energy: -383.392 Base-Backbone interact. energy: -2.519 local terms energy: -373.878808 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -116.944 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1075.698840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.698840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.303097 (E_RNA) where: Base-Base interactions energy: -709.941 where: short stacking energy: -314.462 Base-Backbone interact. energy: -0.441 local terms energy: -365.920565 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1067.347619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.347619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.515944 (E_RNA) where: Base-Base interactions energy: -733.907 where: short stacking energy: -323.489 Base-Backbone interact. energy: -0.933 local terms energy: -332.675755 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -91.316 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -993.483489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.483489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.632331 (E_RNA) where: Base-Base interactions energy: -648.553 where: short stacking energy: -296.915 Base-Backbone interact. energy: -1.599 local terms energy: -343.479862 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -75.022 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -90.555 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -942.549834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.549834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.463773 (E_RNA) where: Base-Base interactions energy: -636.255 where: short stacking energy: -275.079 Base-Backbone interact. energy: -1.762 local terms energy: -305.447348 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -936.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.081306 (E_RNA) where: Base-Base interactions energy: -622.872 where: short stacking energy: -253.650 Base-Backbone interact. energy: -0.037 local terms energy: -315.172683 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -808.428145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.428145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.205737 (E_RNA) where: Base-Base interactions energy: -537.638 where: short stacking energy: -224.510 Base-Backbone interact. energy: -0.004 local terms energy: -271.563340 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -784.177865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.177865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.955023 (E_RNA) where: Base-Base interactions energy: -528.007 where: short stacking energy: -220.138 Base-Backbone interact. energy: -0.037 local terms energy: -256.910122 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -676.203478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.203478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.602435 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -204.890 Base-Backbone interact. energy: -0.925 local terms energy: -252.426723 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1246.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.565223 (E_RNA) where: Base-Base interactions energy: -838.739 where: short stacking energy: -368.741 Base-Backbone interact. energy: 0.485 local terms energy: -408.310475 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -75.510 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -118.039 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1239.996599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.996599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.997853 (E_RNA) where: Base-Base interactions energy: -853.289 where: short stacking energy: -365.084 Base-Backbone interact. energy: 1.517 local terms energy: -389.225850 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -113.704 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1099.302476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.302476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.901209 (E_RNA) where: Base-Base interactions energy: -750.127 where: short stacking energy: -319.006 Base-Backbone interact. energy: -0.249 local terms energy: -349.526150 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -96.241 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1073.580635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.580635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.896483 (E_RNA) where: Base-Base interactions energy: -730.025 where: short stacking energy: -318.783 Base-Backbone interact. energy: -0.957 local terms energy: -342.914647 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -105.678 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -967.227868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.227868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.512595 (E_RNA) where: Base-Base interactions energy: -643.038 where: short stacking energy: -282.569 Base-Backbone interact. energy: -2.545 local terms energy: -321.929108 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -962.382727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.382727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.957505 (E_RNA) where: Base-Base interactions energy: -640.426 where: short stacking energy: -285.356 Base-Backbone interact. energy: 1.725 local terms energy: -324.255787 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -883.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.383130 (E_RNA) where: Base-Base interactions energy: -598.948 where: short stacking energy: -260.463 Base-Backbone interact. energy: -1.568 local terms energy: -283.867147 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -832.339190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.339190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.563288 (E_RNA) where: Base-Base interactions energy: -549.543 where: short stacking energy: -225.457 Base-Backbone interact. energy: -1.661 local terms energy: -281.359935 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -783.303167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.303167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.801831 (E_RNA) where: Base-Base interactions energy: -513.047 where: short stacking energy: -224.622 Base-Backbone interact. energy: -1.249 local terms energy: -269.505945 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -703.725342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.725342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.984404 (E_RNA) where: Base-Base interactions energy: -484.968 where: short stacking energy: -196.690 Base-Backbone interact. energy: -0.021 local terms energy: -218.995434 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1242.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.365224 (E_RNA) where: Base-Base interactions energy: -845.459 where: short stacking energy: -366.778 Base-Backbone interact. energy: 1.018 local terms energy: -397.923691 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -62.757 tors. eta vs tors. theta energy: -119.267 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1253.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.881518 (E_RNA) where: Base-Base interactions energy: -879.818 where: short stacking energy: -378.503 Base-Backbone interact. energy: -0.594 local terms energy: -373.469571 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -113.325 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1112.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.819927 (E_RNA) where: Base-Base interactions energy: -759.990 where: short stacking energy: -322.079 Base-Backbone interact. energy: -1.083 local terms energy: -351.746995 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -100.100 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1072.973284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.973284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.982112 (E_RNA) where: Base-Base interactions energy: -721.849 where: short stacking energy: -317.923 Base-Backbone interact. energy: -0.211 local terms energy: -351.921981 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -100.481 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -964.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.442982 (E_RNA) where: Base-Base interactions energy: -631.660 where: short stacking energy: -279.972 Base-Backbone interact. energy: -1.409 local terms energy: -332.373316 where: bonds (distance) C4'-P energy: -77.866 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -972.931201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.931201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.818869 (E_RNA) where: Base-Base interactions energy: -650.871 where: short stacking energy: -285.512 Base-Backbone interact. energy: -0.028 local terms energy: -322.919448 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -924.341564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.341564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.086030 (E_RNA) where: Base-Base interactions energy: -627.610 where: short stacking energy: -257.979 Base-Backbone interact. energy: 0.686 local terms energy: -298.162215 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -792.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.472082 (E_RNA) where: Base-Base interactions energy: -524.836 where: short stacking energy: -216.529 Base-Backbone interact. energy: 2.022 local terms energy: -271.657730 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -819.680727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.680727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.477359 (E_RNA) where: Base-Base interactions energy: -551.338 where: short stacking energy: -227.690 Base-Backbone interact. energy: -0.974 local terms energy: -268.165599 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -742.796570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.796570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.488891 (E_RNA) where: Base-Base interactions energy: -488.377 where: short stacking energy: -195.710 Base-Backbone interact. energy: 1.113 local terms energy: -256.225057 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1233.461355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.461355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.726697 (E_RNA) where: Base-Base interactions energy: -842.423 where: short stacking energy: -363.408 Base-Backbone interact. energy: -0.718 local terms energy: -390.585067 where: bonds (distance) C4'-P energy: -73.345 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -115.630 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1244.854731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.906362 (E_RNA) where: Base-Base interactions energy: -863.777 where: short stacking energy: -361.820 Base-Backbone interact. energy: -3.328 local terms energy: -378.801378 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -118.161 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1087.660533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.660533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.313225 (E_RNA) where: Base-Base interactions energy: -747.888 where: short stacking energy: -296.735 Base-Backbone interact. energy: -3.418 local terms energy: -337.006820 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1064.803995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.803995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.600851 (E_RNA) where: Base-Base interactions energy: -727.319 where: short stacking energy: -305.771 Base-Backbone interact. energy: 0.443 local terms energy: -338.725372 where: bonds (distance) C4'-P energy: -70.427 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -96.530 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -964.563041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.563041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.970163 (E_RNA) where: Base-Base interactions energy: -646.295 where: short stacking energy: -284.074 Base-Backbone interact. energy: -0.974 local terms energy: -317.701700 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -957.771607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.566116 (E_RNA) where: Base-Base interactions energy: -627.544 where: short stacking energy: -284.155 Base-Backbone interact. energy: -0.960 local terms energy: -330.062699 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -955.350613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.350613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.160341 (E_RNA) where: Base-Base interactions energy: -636.571 where: short stacking energy: -279.159 Base-Backbone interact. energy: 1.832 local terms energy: -321.420654 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -809.646350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.646350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.019855 (E_RNA) where: Base-Base interactions energy: -551.243 where: short stacking energy: -211.451 Base-Backbone interact. energy: 1.839 local terms energy: -260.615652 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -761.935853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.935853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.014603 (E_RNA) where: Base-Base interactions energy: -515.760 where: short stacking energy: -203.440 Base-Backbone interact. energy: -1.564 local terms energy: -245.690520 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -766.769045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.769045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.183244 (E_RNA) where: Base-Base interactions energy: -504.290 where: short stacking energy: -195.208 Base-Backbone interact. energy: -1.598 local terms energy: -264.296035 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1235.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.649812 (E_RNA) where: Base-Base interactions energy: -845.328 where: short stacking energy: -366.817 Base-Backbone interact. energy: 0.425 local terms energy: -390.746550 where: bonds (distance) C4'-P energy: -74.749 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -87.856 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -107.896 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1242.966138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.966138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.223388 (E_RNA) where: Base-Base interactions energy: -847.227 where: short stacking energy: -363.986 Base-Backbone interact. energy: -2.175 local terms energy: -393.821917 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -80.051 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -115.983 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1075.714902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.714902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.253884 (E_RNA) where: Base-Base interactions energy: -718.453 where: short stacking energy: -307.285 Base-Backbone interact. energy: -1.738 local terms energy: -356.062978 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -95.452 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1054.255750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.255750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.957266 (E_RNA) where: Base-Base interactions energy: -704.899 where: short stacking energy: -319.057 Base-Backbone interact. energy: 1.882 local terms energy: -351.940240 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -983.848679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.848679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.514736 (E_RNA) where: Base-Base interactions energy: -643.256 where: short stacking energy: -274.239 Base-Backbone interact. energy: -2.082 local terms energy: -339.176702 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -925.017757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.582941 (E_RNA) where: Base-Base interactions energy: -631.325 where: short stacking energy: -257.544 Base-Backbone interact. energy: -2.164 local terms energy: -292.093361 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -73.100 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -901.519309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.519309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.575544 (E_RNA) where: Base-Base interactions energy: -596.393 where: short stacking energy: -268.307 Base-Backbone interact. energy: -1.366 local terms energy: -304.817169 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -894.368662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.368662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.186914 (E_RNA) where: Base-Base interactions energy: -585.350 where: short stacking energy: -260.734 Base-Backbone interact. energy: -2.755 local terms energy: -307.082223 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -754.676657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.676657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.322931 (E_RNA) where: Base-Base interactions energy: -508.443 where: short stacking energy: -200.706 Base-Backbone interact. energy: -1.083 local terms energy: -245.797144 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -765.127391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.687510 (E_RNA) where: Base-Base interactions energy: -506.220 where: short stacking energy: -215.000 Base-Backbone interact. energy: 1.774 local terms energy: -261.241602 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1232.424059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.424059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.112573 (E_RNA) where: Base-Base interactions energy: -852.590 where: short stacking energy: -374.850 Base-Backbone interact. energy: -1.215 local terms energy: -379.307436 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -106.378 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1231.257890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.257890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.681019 (E_RNA) where: Base-Base interactions energy: -848.041 where: short stacking energy: -360.190 Base-Backbone interact. energy: -2.030 local terms energy: -381.610659 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -68.967 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -112.998 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1110.950290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.950290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.177228 (E_RNA) where: Base-Base interactions energy: -748.871 where: short stacking energy: -344.655 Base-Backbone interact. energy: -1.934 local terms energy: -361.372665 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -104.096 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1078.163798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.163798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.352356 (E_RNA) where: Base-Base interactions energy: -735.357 where: short stacking energy: -303.414 Base-Backbone interact. energy: -0.804 local terms energy: -342.191484 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -95.485 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1019.977246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.977246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.266490 (E_RNA) where: Base-Base interactions energy: -680.959 where: short stacking energy: -296.045 Base-Backbone interact. energy: -1.187 local terms energy: -338.120568 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -961.297483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.297483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.916646 (E_RNA) where: Base-Base interactions energy: -654.179 where: short stacking energy: -285.831 Base-Backbone interact. energy: -0.485 local terms energy: -307.253088 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -949.822005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.822005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.909664 (E_RNA) where: Base-Base interactions energy: -642.963 where: short stacking energy: -278.135 Base-Backbone interact. energy: -2.777 local terms energy: -305.169446 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -89.272 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -855.912629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.912629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.144455 (E_RNA) where: Base-Base interactions energy: -567.436 where: short stacking energy: -260.888 Base-Backbone interact. energy: 0.799 local terms energy: -289.508232 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -806.127416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.127416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.762128 (E_RNA) where: Base-Base interactions energy: -552.658 where: short stacking energy: -230.920 Base-Backbone interact. energy: -1.354 local terms energy: -253.750719 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -690.638222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.638222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.772625 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -193.091 Base-Backbone interact. energy: 0.096 local terms energy: -242.959920 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1230.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.199651 (E_RNA) where: Base-Base interactions energy: -858.281 where: short stacking energy: -373.995 Base-Backbone interact. energy: -2.324 local terms energy: -370.595359 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -116.081 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1223.428832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.428832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.468787 (E_RNA) where: Base-Base interactions energy: -837.154 where: short stacking energy: -363.938 Base-Backbone interact. energy: -0.463 local terms energy: -386.852315 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -112.453 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1117.609376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.609376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.262296 (E_RNA) where: Base-Base interactions energy: -745.868 where: short stacking energy: -347.121 Base-Backbone interact. energy: -2.447 local terms energy: -369.946879 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -104.311 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1086.195992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.195992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.686515 (E_RNA) where: Base-Base interactions energy: -746.576 where: short stacking energy: -328.897 Base-Backbone interact. energy: 0.487 local terms energy: -340.597117 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -96.968 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -985.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.422575 (E_RNA) where: Base-Base interactions energy: -654.808 where: short stacking energy: -274.833 Base-Backbone interact. energy: -0.888 local terms energy: -330.726410 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -92.424 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -937.730211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.292613 (E_RNA) where: Base-Base interactions energy: -614.996 where: short stacking energy: -273.623 Base-Backbone interact. energy: -0.386 local terms energy: -322.910098 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -934.039797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.039797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.128981 (E_RNA) where: Base-Base interactions energy: -633.689 where: short stacking energy: -287.747 Base-Backbone interact. energy: 1.093 local terms energy: -303.533330 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -85.614 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -815.852018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.852018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.672329 (E_RNA) where: Base-Base interactions energy: -537.863 where: short stacking energy: -242.275 Base-Backbone interact. energy: -0.974 local terms energy: -279.835855 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -825.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.803129 (E_RNA) where: Base-Base interactions energy: -527.127 where: short stacking energy: -256.228 Base-Backbone interact. energy: -0.140 local terms energy: -298.535940 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -670.650637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.650637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.357858 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -204.880 Base-Backbone interact. energy: 3.231 local terms energy: -231.520673 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1256.001449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.001449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.521431 (E_RNA) where: Base-Base interactions energy: -860.919 where: short stacking energy: -366.424 Base-Backbone interact. energy: -0.773 local terms energy: -394.829256 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -79.265 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1224.528822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.528822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.230150 (E_RNA) where: Base-Base interactions energy: -843.751 where: short stacking energy: -370.154 Base-Backbone interact. energy: -2.804 local terms energy: -378.675527 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -120.061 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1104.633781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.633781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.102872 (E_RNA) where: Base-Base interactions energy: -741.828 where: short stacking energy: -326.051 Base-Backbone interact. energy: -1.575 local terms energy: -361.699279 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -76.859 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -92.866 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1077.827125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.827125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.263716 (E_RNA) where: Base-Base interactions energy: -724.121 where: short stacking energy: -323.471 Base-Backbone interact. energy: 1.509 local terms energy: -356.651691 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -992.794572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.794572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.526862 (E_RNA) where: Base-Base interactions energy: -673.845 where: short stacking energy: -296.756 Base-Backbone interact. energy: -0.831 local terms energy: -318.851312 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -90.937 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -944.445317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.445317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.943692 (E_RNA) where: Base-Base interactions energy: -628.121 where: short stacking energy: -270.334 Base-Backbone interact. energy: -0.734 local terms energy: -317.089032 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -937.261898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.261898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.106660 (E_RNA) where: Base-Base interactions energy: -619.040 where: short stacking energy: -266.403 Base-Backbone interact. energy: -0.833 local terms energy: -318.233401 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -801.372473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.372473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.729631 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -219.881 Base-Backbone interact. energy: -1.586 local terms energy: -280.464378 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -681.119725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.119725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.898031 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -188.099 Base-Backbone interact. energy: -1.293 local terms energy: -243.924316 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -760.776727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.776727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.116376 (E_RNA) where: Base-Base interactions energy: -501.596 where: short stacking energy: -223.443 Base-Backbone interact. energy: 1.942 local terms energy: -262.462210 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1244.102651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.102651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.600490 (E_RNA) where: Base-Base interactions energy: -847.150 where: short stacking energy: -354.047 Base-Backbone interact. energy: 1.913 local terms energy: -399.363388 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -82.702 flat angles P-C4'-P energy: -64.696 tors. eta vs tors. theta energy: -114.863 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1233.008071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.561074 (E_RNA) where: Base-Base interactions energy: -859.227 where: short stacking energy: -348.233 Base-Backbone interact. energy: -0.301 local terms energy: -374.032578 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -77.016 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -107.965 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1101.604948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.604948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.970335 (E_RNA) where: Base-Base interactions energy: -756.481 where: short stacking energy: -322.141 Base-Backbone interact. energy: -0.452 local terms energy: -345.037512 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -99.693 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1072.584008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.584008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.781301 (E_RNA) where: Base-Base interactions energy: -725.176 where: short stacking energy: -311.086 Base-Backbone interact. energy: -3.583 local terms energy: -344.023105 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1007.454872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.454872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.704226 (E_RNA) where: Base-Base interactions energy: -679.546 where: short stacking energy: -296.396 Base-Backbone interact. energy: -1.299 local terms energy: -327.858884 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -948.118856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.118856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.819559 (E_RNA) where: Base-Base interactions energy: -647.366 where: short stacking energy: -277.672 Base-Backbone interact. energy: -0.351 local terms energy: -301.102284 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -905.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.249909 (E_RNA) where: Base-Base interactions energy: -620.309 where: short stacking energy: -277.426 Base-Backbone interact. energy: 0.958 local terms energy: -287.899204 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -819.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.848448 (E_RNA) where: Base-Base interactions energy: -541.566 where: short stacking energy: -228.507 Base-Backbone interact. energy: -0.911 local terms energy: -280.371258 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -713.751706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.751706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.403562 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -181.426 Base-Backbone interact. energy: 0.656 local terms energy: -261.985258 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -687.314414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.314414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.373355 (E_RNA) where: Base-Base interactions energy: -463.833 where: short stacking energy: -196.385 Base-Backbone interact. energy: -1.700 local terms energy: -222.841109 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1274.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.368777 (E_RNA) where: Base-Base interactions energy: -900.706 where: short stacking energy: -355.418 Base-Backbone interact. energy: -1.476 local terms energy: -373.186313 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -110.663 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1249.927998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.927998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.430492 (E_RNA) where: Base-Base interactions energy: -861.705 where: short stacking energy: -370.189 Base-Backbone interact. energy: -1.436 local terms energy: -387.289478 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -114.788 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1109.395351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.395351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.290334 (E_RNA) where: Base-Base interactions energy: -743.950 where: short stacking energy: -330.584 Base-Backbone interact. energy: 0.773 local terms energy: -367.113078 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -80.045 flat angles P-C4'-P energy: -52.667 tors. eta vs tors. theta energy: -97.368 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1049.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.029469 (E_RNA) where: Base-Base interactions energy: -714.552 where: short stacking energy: -303.636 Base-Backbone interact. energy: -0.284 local terms energy: -336.192975 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -984.318727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.318727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.920791 (E_RNA) where: Base-Base interactions energy: -652.559 where: short stacking energy: -283.889 Base-Backbone interact. energy: -0.935 local terms energy: -331.426049 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -972.053338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.053338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.464973 (E_RNA) where: Base-Base interactions energy: -658.391 where: short stacking energy: -273.290 Base-Backbone interact. energy: -1.903 local terms energy: -312.171043 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -65.666 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -885.996487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.996487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.895182 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -264.163 Base-Backbone interact. energy: -0.122 local terms energy: -284.582213 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -879.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.962773 (E_RNA) where: Base-Base interactions energy: -585.125 where: short stacking energy: -234.527 Base-Backbone interact. energy: -1.448 local terms energy: -293.390017 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -732.021444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.021444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.572430 (E_RNA) where: Base-Base interactions energy: -472.490 where: short stacking energy: -200.843 Base-Backbone interact. energy: -1.043 local terms energy: -260.039275 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -694.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.606676 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -183.218 Base-Backbone interact. energy: -0.444 local terms energy: -257.294024 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1259.080061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.080061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.883678 (E_RNA) where: Base-Base interactions energy: -885.612 where: short stacking energy: -360.082 Base-Backbone interact. energy: -2.230 local terms energy: -372.041609 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -85.752 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -110.435 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1204.359043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.768938 (E_RNA) where: Base-Base interactions energy: -818.466 where: short stacking energy: -352.821 Base-Backbone interact. energy: 1.209 local terms energy: -387.512053 where: bonds (distance) C4'-P energy: -71.297 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -114.017 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1103.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.995560 (E_RNA) where: Base-Base interactions energy: -751.470 where: short stacking energy: -313.106 Base-Backbone interact. energy: 0.125 local terms energy: -353.650373 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1054.722723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.722723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.078351 (E_RNA) where: Base-Base interactions energy: -705.202 where: short stacking energy: -318.805 Base-Backbone interact. energy: -0.863 local terms energy: -349.013608 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -102.890 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -987.337572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.337572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.766628 (E_RNA) where: Base-Base interactions energy: -656.889 where: short stacking energy: -285.312 Base-Backbone interact. energy: -2.003 local terms energy: -329.874827 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -87.469 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -972.454671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.454671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.247035 (E_RNA) where: Base-Base interactions energy: -642.359 where: short stacking energy: -286.872 Base-Backbone interact. energy: -0.762 local terms energy: -330.126022 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -922.443739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.240545 (E_RNA) where: Base-Base interactions energy: -629.947 where: short stacking energy: -288.126 Base-Backbone interact. energy: 3.719 local terms energy: -300.012504 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -902.776493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.776493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.563177 (E_RNA) where: Base-Base interactions energy: -611.793 where: short stacking energy: -268.281 Base-Backbone interact. energy: -0.705 local terms energy: -291.065121 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -823.106836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.106836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.138112 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -220.961 Base-Backbone interact. energy: 0.313 local terms energy: -274.353859 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -678.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.065593 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -198.469 Base-Backbone interact. energy: 3.483 local terms energy: -246.128468 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1261.207505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.207505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.611762 (E_RNA) where: Base-Base interactions energy: -879.104 where: short stacking energy: -338.576 Base-Backbone interact. energy: -3.821 local terms energy: -378.687107 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -75.288 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -103.913 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1225.424120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.424120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.795618 (E_RNA) where: Base-Base interactions energy: -846.938 where: short stacking energy: -368.823 Base-Backbone interact. energy: -1.284 local terms energy: -377.573151 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -116.035 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1115.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.368937 (E_RNA) where: Base-Base interactions energy: -739.396 where: short stacking energy: -320.889 Base-Backbone interact. energy: 0.174 local terms energy: -376.147523 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -76.096 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -99.771 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1046.140993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.140993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.266444 (E_RNA) where: Base-Base interactions energy: -698.440 where: short stacking energy: -314.116 Base-Backbone interact. energy: -1.210 local terms energy: -347.616811 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1047.960021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.960021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.123602 (E_RNA) where: Base-Base interactions energy: -697.487 where: short stacking energy: -321.330 Base-Backbone interact. energy: -4.268 local terms energy: -347.368941 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -54.756 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -937.907068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.060778 (E_RNA) where: Base-Base interactions energy: -616.071 where: short stacking energy: -290.651 Base-Backbone interact. energy: 5.035 local terms energy: -328.025187 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -70.935 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -868.906496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.906496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.265996 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -243.344 Base-Backbone interact. energy: -0.723 local terms energy: -298.113450 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -863.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.752083 (E_RNA) where: Base-Base interactions energy: -571.786 where: short stacking energy: -232.836 Base-Backbone interact. energy: 1.628 local terms energy: -294.593894 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -768.010783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.010783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.498850 (E_RNA) where: Base-Base interactions energy: -516.845 where: short stacking energy: -207.190 Base-Backbone interact. energy: -2.215 local terms energy: -249.439547 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -670.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.815923 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -186.369 Base-Backbone interact. energy: 1.155 local terms energy: -233.923804 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1257.700303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.700303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.013676 (E_RNA) where: Base-Base interactions energy: -870.726 where: short stacking energy: -357.900 Base-Backbone interact. energy: -2.899 local terms energy: -384.388380 where: bonds (distance) C4'-P energy: -74.563 bonds (distance) P-C4' energy: -72.295 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -105.086 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1226.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.582330 (E_RNA) where: Base-Base interactions energy: -859.197 where: short stacking energy: -368.695 Base-Backbone interact. energy: -0.732 local terms energy: -366.653016 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -116.942 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1112.455807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.455807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.573485 (E_RNA) where: Base-Base interactions energy: -755.971 where: short stacking energy: -315.864 Base-Backbone interact. energy: -2.183 local terms energy: -355.419292 where: bonds (distance) C4'-P energy: -71.919 bonds (distance) P-C4' energy: -72.704 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -90.859 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1049.814843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.814843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.655362 (E_RNA) where: Base-Base interactions energy: -707.506 where: short stacking energy: -313.086 Base-Backbone interact. energy: 1.369 local terms energy: -344.518284 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -81.801 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -999.082535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.082535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.788792 (E_RNA) where: Base-Base interactions energy: -674.598 where: short stacking energy: -298.730 Base-Backbone interact. energy: 4.294 local terms energy: -329.483966 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -92.241 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -947.554645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.554645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.061087 (E_RNA) where: Base-Base interactions energy: -632.378 where: short stacking energy: -273.686 Base-Backbone interact. energy: 2.732 local terms energy: -318.415365 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -68.384 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -837.894088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.894088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.360069 (E_RNA) where: Base-Base interactions energy: -549.792 where: short stacking energy: -248.137 Base-Backbone interact. energy: 0.374 local terms energy: -289.942708 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -884.746316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.746316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.422222 (E_RNA) where: Base-Base interactions energy: -590.401 where: short stacking energy: -252.872 Base-Backbone interact. energy: -1.214 local terms energy: -293.807323 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -769.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064395 (E_RNA) where: Base-Base interactions energy: -516.227 where: short stacking energy: -234.568 Base-Backbone interact. energy: 2.115 local terms energy: -256.952861 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -678.743825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.743825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.104775 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -189.731 Base-Backbone interact. energy: -0.682 local terms energy: -249.878078 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1278.386087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.386087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.544647 (E_RNA) where: Base-Base interactions energy: -884.116 where: short stacking energy: -373.268 Base-Backbone interact. energy: -4.234 local terms energy: -390.195184 where: bonds (distance) C4'-P energy: -74.196 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -114.332 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1235.665861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.665861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.949335 (E_RNA) where: Base-Base interactions energy: -864.730 where: short stacking energy: -364.624 Base-Backbone interact. energy: 1.560 local terms energy: -372.780099 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -83.374 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1117.964452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.964452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.608612 (E_RNA) where: Base-Base interactions energy: -749.961 where: short stacking energy: -327.744 Base-Backbone interact. energy: -0.810 local terms energy: -367.837742 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -76.967 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -106.350 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1043.175671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.175671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.835398 (E_RNA) where: Base-Base interactions energy: -721.499 where: short stacking energy: -318.109 Base-Backbone interact. energy: -0.889 local terms energy: -321.447647 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -979.003942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.003942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.929270 (E_RNA) where: Base-Base interactions energy: -651.496 where: short stacking energy: -294.946 Base-Backbone interact. energy: -1.258 local terms energy: -327.174523 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -89.223 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1002.936726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.936726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.530369 (E_RNA) where: Base-Base interactions energy: -670.937 where: short stacking energy: -294.508 Base-Backbone interact. energy: -1.045 local terms energy: -331.548632 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -899.274720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.274720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.967829 (E_RNA) where: Base-Base interactions energy: -614.880 where: short stacking energy: -264.554 Base-Backbone interact. energy: -2.062 local terms energy: -283.025408 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -818.333430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.333430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.205144 (E_RNA) where: Base-Base interactions energy: -538.479 where: short stacking energy: -219.241 Base-Backbone interact. energy: 0.454 local terms energy: -281.179489 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -766.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.719978 (E_RNA) where: Base-Base interactions energy: -473.721 where: short stacking energy: -211.761 Base-Backbone interact. energy: -1.529 local terms energy: -292.469521 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -694.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.888626 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -196.115 Base-Backbone interact. energy: 2.895 local terms energy: -256.253733 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1266.707167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.707167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.004377 (E_RNA) where: Base-Base interactions energy: -884.926 where: short stacking energy: -368.736 Base-Backbone interact. energy: -1.146 local terms energy: -380.932415 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -82.020 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -109.707 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1233.550517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.550517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.784794 (E_RNA) where: Base-Base interactions energy: -830.422 where: short stacking energy: -350.712 Base-Backbone interact. energy: -1.577 local terms energy: -401.786197 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -121.953 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1134.218564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.218564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.565201 (E_RNA) where: Base-Base interactions energy: -793.171 where: short stacking energy: -336.583 Base-Backbone interact. energy: -0.373 local terms energy: -341.021192 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -99.015 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1035.362679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.362679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.016064 (E_RNA) where: Base-Base interactions energy: -693.764 where: short stacking energy: -312.204 Base-Backbone interact. energy: -0.869 local terms energy: -341.382759 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -87.808 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -993.995181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.995181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.835749 (E_RNA) where: Base-Base interactions energy: -669.067 where: short stacking energy: -282.806 Base-Backbone interact. energy: -1.340 local terms energy: -324.428546 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -68.352 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -969.738010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.738010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.736394 (E_RNA) where: Base-Base interactions energy: -660.592 where: short stacking energy: -293.144 Base-Backbone interact. energy: 0.542 local terms energy: -310.686002 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -83.660 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -912.376742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.376742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.237320 (E_RNA) where: Base-Base interactions energy: -613.241 where: short stacking energy: -255.429 Base-Backbone interact. energy: -0.394 local terms energy: -299.602839 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -805.072984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.072984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.933718 (E_RNA) where: Base-Base interactions energy: -548.097 where: short stacking energy: -211.770 Base-Backbone interact. energy: -1.522 local terms energy: -256.314581 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -675.694900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.694900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.740302 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -192.093 Base-Backbone interact. energy: -1.525 local terms energy: -235.977230 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -657.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.640253 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -184.936 Base-Backbone interact. energy: 0.908 local terms energy: -235.844329 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1254.090853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.090853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.428095 (E_RNA) where: Base-Base interactions energy: -866.159 where: short stacking energy: -379.618 Base-Backbone interact. energy: -0.154 local terms energy: -388.114610 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -111.502 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1247.178877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.178877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.689482 (E_RNA) where: Base-Base interactions energy: -860.935 where: short stacking energy: -353.040 Base-Backbone interact. energy: 5.325 local terms energy: -392.079825 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -116.179 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1121.889955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.889955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.476729 (E_RNA) where: Base-Base interactions energy: -765.661 where: short stacking energy: -328.814 Base-Backbone interact. energy: 0.992 local terms energy: -357.807839 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -70.718 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -96.260 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1008.761380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.761380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.408871 (E_RNA) where: Base-Base interactions energy: -685.416 where: short stacking energy: -291.759 Base-Backbone interact. energy: 3.411 local terms energy: -327.404396 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -82.843 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -992.303283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.303283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.474466 (E_RNA) where: Base-Base interactions energy: -684.982 where: short stacking energy: -301.876 Base-Backbone interact. energy: -1.979 local terms energy: -305.513945 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -941.875216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.875216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.133442 (E_RNA) where: Base-Base interactions energy: -631.609 where: short stacking energy: -284.991 Base-Backbone interact. energy: -1.064 local terms energy: -309.460759 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -815.357635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.357635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.871471 (E_RNA) where: Base-Base interactions energy: -526.395 where: short stacking energy: -223.389 Base-Backbone interact. energy: -1.920 local terms energy: -287.556085 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -878.402837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.402837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.779953 (E_RNA) where: Base-Base interactions energy: -597.439 where: short stacking energy: -248.341 Base-Backbone interact. energy: -0.689 local terms energy: -289.651975 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -717.618421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.472442 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -215.098 Base-Backbone interact. energy: 0.277 local terms energy: -241.318927 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -670.236878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.236878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.044318 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -186.947 Base-Backbone interact. energy: -1.168 local terms energy: -241.085302 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1256.200427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.200427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.633330 (E_RNA) where: Base-Base interactions energy: -859.692 where: short stacking energy: -377.644 Base-Backbone interact. energy: -2.944 local terms energy: -393.998193 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -77.506 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -124.076 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1198.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.506202 (E_RNA) where: Base-Base interactions energy: -828.848 where: short stacking energy: -344.270 Base-Backbone interact. energy: -1.277 local terms energy: -368.380984 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -106.751 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1115.495714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.495714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.256941 (E_RNA) where: Base-Base interactions energy: -753.421 where: short stacking energy: -337.267 Base-Backbone interact. energy: -0.210 local terms energy: -362.625862 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -102.996 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1036.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.390669 (E_RNA) where: Base-Base interactions energy: -695.089 where: short stacking energy: -312.772 Base-Backbone interact. energy: -1.136 local terms energy: -343.166010 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1022.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.065534 (E_RNA) where: Base-Base interactions energy: -687.463 where: short stacking energy: -294.443 Base-Backbone interact. energy: 0.617 local terms energy: -336.219479 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -88.618 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -959.708811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.708811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.235440 (E_RNA) where: Base-Base interactions energy: -660.431 where: short stacking energy: -271.788 Base-Backbone interact. energy: 0.453 local terms energy: -300.257458 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -820.290516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.854827 (E_RNA) where: Base-Base interactions energy: -539.942 where: short stacking energy: -239.725 Base-Backbone interact. energy: 4.200 local terms energy: -285.113213 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -867.600933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.696377 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -238.255 Base-Backbone interact. energy: -0.316 local terms energy: -312.322249 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -715.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.948125 (E_RNA) where: Base-Base interactions energy: -473.576 where: short stacking energy: -208.769 Base-Backbone interact. energy: 0.751 local terms energy: -244.122931 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -664.996623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.134612 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -189.868 Base-Backbone interact. energy: -0.333 local terms energy: -246.097487 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1256.963590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.963590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.794581 (E_RNA) where: Base-Base interactions energy: -852.765 where: short stacking energy: -359.512 Base-Backbone interact. energy: -0.874 local terms energy: -404.155809 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -79.708 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -120.540 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1205.608265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.608265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.821358 (E_RNA) where: Base-Base interactions energy: -844.122 where: short stacking energy: -348.233 Base-Backbone interact. energy: -2.085 local terms energy: -359.614233 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -102.561 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1112.440307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.440307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.150576 (E_RNA) where: Base-Base interactions energy: -767.843 where: short stacking energy: -326.873 Base-Backbone interact. energy: -1.036 local terms energy: -344.271788 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1009.754452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.754452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.605339 (E_RNA) where: Base-Base interactions energy: -674.153 where: short stacking energy: -294.171 Base-Backbone interact. energy: -0.342 local terms energy: -336.110781 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1039.212426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.212426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.688469 (E_RNA) where: Base-Base interactions energy: -687.603 where: short stacking energy: -306.658 Base-Backbone interact. energy: -0.862 local terms energy: -351.223468 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -94.576 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -942.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.664058 (E_RNA) where: Base-Base interactions energy: -626.544 where: short stacking energy: -275.775 Base-Backbone interact. energy: -0.134 local terms energy: -316.986661 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -871.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.125009 (E_RNA) where: Base-Base interactions energy: -578.844 where: short stacking energy: -254.163 Base-Backbone interact. energy: -0.430 local terms energy: -292.851000 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -834.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.445294 (E_RNA) where: Base-Base interactions energy: -559.706 where: short stacking energy: -226.836 Base-Backbone interact. energy: -0.185 local terms energy: -276.553815 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -724.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.088921 (E_RNA) where: Base-Base interactions energy: -460.696 where: short stacking energy: -183.931 Base-Backbone interact. energy: -0.809 local terms energy: -265.583840 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -663.553236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.553236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.606322 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -192.884 Base-Backbone interact. energy: 0.633 local terms energy: -252.937950 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1265.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.341558 (E_RNA) where: Base-Base interactions energy: -861.533 where: short stacking energy: -370.022 Base-Backbone interact. energy: -2.973 local terms energy: -401.836045 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -123.017 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1245.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.312283 (E_RNA) where: Base-Base interactions energy: -865.756 where: short stacking energy: -367.001 Base-Backbone interact. energy: -1.910 local terms energy: -377.645700 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -111.688 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1118.407776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.099427 (E_RNA) where: Base-Base interactions energy: -776.350 where: short stacking energy: -336.222 Base-Backbone interact. energy: -2.056 local terms energy: -340.694297 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1033.923655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.923655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.540426 (E_RNA) where: Base-Base interactions energy: -688.244 where: short stacking energy: -305.420 Base-Backbone interact. energy: 0.776 local terms energy: -347.072571 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -83.082 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1030.679744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.679744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.556481 (E_RNA) where: Base-Base interactions energy: -702.522 where: short stacking energy: -291.059 Base-Backbone interact. energy: -2.635 local terms energy: -326.399015 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -88.376 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -935.889215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.889215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.459134 (E_RNA) where: Base-Base interactions energy: -620.893 where: short stacking energy: -271.045 Base-Backbone interact. energy: -1.544 local terms energy: -314.022935 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -863.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.807918 (E_RNA) where: Base-Base interactions energy: -566.713 where: short stacking energy: -232.846 Base-Backbone interact. energy: 0.660 local terms energy: -298.755060 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -834.109136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.109136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.244588 (E_RNA) where: Base-Base interactions energy: -550.917 where: short stacking energy: -234.585 Base-Backbone interact. energy: -0.375 local terms energy: -283.952982 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -707.439570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.439570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.607452 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -200.693 Base-Backbone interact. energy: 0.091 local terms energy: -234.345732 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -706.154092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.154092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.799430 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -206.501 Base-Backbone interact. energy: -1.771 local terms energy: -250.184695 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1257.643137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.643137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.135874 (E_RNA) where: Base-Base interactions energy: -881.899 where: short stacking energy: -348.471 Base-Backbone interact. energy: -3.003 local terms energy: -373.233937 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -71.979 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -109.250 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1239.345407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.345407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.974665 (E_RNA) where: Base-Base interactions energy: -844.382 where: short stacking energy: -371.890 Base-Backbone interact. energy: -1.449 local terms energy: -394.143994 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -83.555 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -121.891 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1112.956090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.956090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.436833 (E_RNA) where: Base-Base interactions energy: -756.246 where: short stacking energy: -320.412 Base-Backbone interact. energy: -0.784 local terms energy: -356.406842 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1063.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.042387 (E_RNA) where: Base-Base interactions energy: -701.351 where: short stacking energy: -316.682 Base-Backbone interact. energy: 1.509 local terms energy: -364.200266 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1048.798005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.169559 (E_RNA) where: Base-Base interactions energy: -706.891 where: short stacking energy: -293.318 Base-Backbone interact. energy: -0.984 local terms energy: -341.294159 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -958.580238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.580238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.531463 (E_RNA) where: Base-Base interactions energy: -642.142 where: short stacking energy: -275.355 Base-Backbone interact. energy: -1.168 local terms energy: -316.221598 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -851.275291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.275291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.188314 (E_RNA) where: Base-Base interactions energy: -577.177 where: short stacking energy: -241.152 Base-Backbone interact. energy: -1.249 local terms energy: -273.762481 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -828.514617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.514617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.490554 (E_RNA) where: Base-Base interactions energy: -555.475 where: short stacking energy: -220.398 Base-Backbone interact. energy: -0.656 local terms energy: -273.359643 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -707.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.176315 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -208.489 Base-Backbone interact. energy: 3.400 local terms energy: -263.615068 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -682.311481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.311481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.391671 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.741 local terms energy: -273.786766 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1255.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.847325 (E_RNA) where: Base-Base interactions energy: -870.681 where: short stacking energy: -347.043 Base-Backbone interact. energy: -1.614 local terms energy: -383.553205 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -116.298 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1228.975116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.975116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.540562 (E_RNA) where: Base-Base interactions energy: -856.092 where: short stacking energy: -356.646 Base-Backbone interact. energy: -1.448 local terms energy: -372.000537 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -119.447 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1074.448547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.448547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.193413 (E_RNA) where: Base-Base interactions energy: -707.233 where: short stacking energy: -332.584 Base-Backbone interact. energy: -0.847 local terms energy: -367.113339 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -74.978 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1093.499384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.499384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.170880 (E_RNA) where: Base-Base interactions energy: -738.538 where: short stacking energy: -325.234 Base-Backbone interact. energy: -1.735 local terms energy: -353.898366 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -65.797 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -98.490 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -999.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.293311 (E_RNA) where: Base-Base interactions energy: -664.037 where: short stacking energy: -307.468 Base-Backbone interact. energy: 0.166 local terms energy: -336.422910 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -92.273 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -964.170878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.170878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.382669 (E_RNA) where: Base-Base interactions energy: -654.775 where: short stacking energy: -298.194 Base-Backbone interact. energy: 0.747 local terms energy: -310.354967 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -863.888033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.888033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.616634 (E_RNA) where: Base-Base interactions energy: -570.517 where: short stacking energy: -266.081 Base-Backbone interact. energy: -1.360 local terms energy: -292.739439 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -730.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.028431 (E_RNA) where: Base-Base interactions energy: -463.516 where: short stacking energy: -208.032 Base-Backbone interact. energy: 0.351 local terms energy: -269.864231 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -773.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.047831 (E_RNA) where: Base-Base interactions energy: -509.897 where: short stacking energy: -215.906 Base-Backbone interact. energy: 1.371 local terms energy: -266.522469 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -706.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.417328 (E_RNA) where: Base-Base interactions energy: -451.067 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.089 local terms energy: -256.261023 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1247.181648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.181648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.570754 (E_RNA) where: Base-Base interactions energy: -865.094 where: short stacking energy: -383.087 Base-Backbone interact. energy: -0.526 local terms energy: -381.950646 where: bonds (distance) C4'-P energy: -67.644 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -118.436 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1231.449367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.449367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.242361 (E_RNA) where: Base-Base interactions energy: -874.781 where: short stacking energy: -345.387 Base-Backbone interact. energy: -1.975 local terms energy: -355.485728 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -115.347 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1117.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.950111 (E_RNA) where: Base-Base interactions energy: -761.573 where: short stacking energy: -327.467 Base-Backbone interact. energy: -2.187 local terms energy: -354.190572 where: bonds (distance) C4'-P energy: -63.850 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -98.611 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1101.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.631382 (E_RNA) where: Base-Base interactions energy: -731.255 where: short stacking energy: -321.632 Base-Backbone interact. energy: -0.816 local terms energy: -369.560618 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -999.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.487626 (E_RNA) where: Base-Base interactions energy: -681.056 where: short stacking energy: -291.641 Base-Backbone interact. energy: -0.956 local terms energy: -318.476007 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -73.520 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -937.861339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.861339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.699875 (E_RNA) where: Base-Base interactions energy: -620.407 where: short stacking energy: -268.257 Base-Backbone interact. energy: 0.048 local terms energy: -318.340677 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -837.930298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.930298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.998350 (E_RNA) where: Base-Base interactions energy: -561.363 where: short stacking energy: -243.761 Base-Backbone interact. energy: -0.524 local terms energy: -277.110974 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -778.012448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.012448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.648006 (E_RNA) where: Base-Base interactions energy: -497.019 where: short stacking energy: -209.579 Base-Backbone interact. energy: -0.688 local terms energy: -280.941086 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -793.418292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.418292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.382973 (E_RNA) where: Base-Base interactions energy: -536.722 where: short stacking energy: -214.222 Base-Backbone interact. energy: -0.004 local terms energy: -257.657184 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -745.618109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.618109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.743071 (E_RNA) where: Base-Base interactions energy: -491.536 where: short stacking energy: -219.972 Base-Backbone interact. energy: 6.274 local terms energy: -262.481242 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1227.468520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.468520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.724349 (E_RNA) where: Base-Base interactions energy: -838.313 where: short stacking energy: -359.498 Base-Backbone interact. energy: -0.451 local terms energy: -388.960005 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1256.288319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.290692 (E_RNA) where: Base-Base interactions energy: -886.378 where: short stacking energy: -362.677 Base-Backbone interact. energy: -2.439 local terms energy: -368.474130 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -77.918 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -106.421 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1106.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.686703 (E_RNA) where: Base-Base interactions energy: -760.289 where: short stacking energy: -330.248 Base-Backbone interact. energy: 0.841 local terms energy: -348.239100 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1104.485323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.684185 (E_RNA) where: Base-Base interactions energy: -752.780 where: short stacking energy: -327.483 Base-Backbone interact. energy: 1.175 local terms energy: -353.079715 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -75.533 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -105.519 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -980.011496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.011496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.138399 (E_RNA) where: Base-Base interactions energy: -642.414 where: short stacking energy: -287.209 Base-Backbone interact. energy: 1.180 local terms energy: -339.904648 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -68.487 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1007.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.560616 (E_RNA) where: Base-Base interactions energy: -673.364 where: short stacking energy: -300.958 Base-Backbone interact. energy: -0.895 local terms energy: -333.302156 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -91.675 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -832.901242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.901242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.508637 (E_RNA) where: Base-Base interactions energy: -555.026 where: short stacking energy: -227.194 Base-Backbone interact. energy: -1.869 local terms energy: -278.614070 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -791.909557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.909557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.890630 (E_RNA) where: Base-Base interactions energy: -517.487 where: short stacking energy: -242.096 Base-Backbone interact. energy: -2.381 local terms energy: -273.022713 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -742.699771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.699771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.627437 (E_RNA) where: Base-Base interactions energy: -484.699 where: short stacking energy: -211.723 Base-Backbone interact. energy: 2.623 local terms energy: -261.551373 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -743.078418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.078418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.916376 (E_RNA) where: Base-Base interactions energy: -485.250 where: short stacking energy: -195.188 Base-Backbone interact. energy: -0.886 local terms energy: -257.780132 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1238.119212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.119212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.480757 (E_RNA) where: Base-Base interactions energy: -845.433 where: short stacking energy: -353.856 Base-Backbone interact. energy: -1.535 local terms energy: -391.512949 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -72.114 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1241.784089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.784089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.526600 (E_RNA) where: Base-Base interactions energy: -865.047 where: short stacking energy: -353.701 Base-Backbone interact. energy: -2.269 local terms energy: -375.209899 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -105.103 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1110.366146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.366146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.827947 (E_RNA) where: Base-Base interactions energy: -771.157 where: short stacking energy: -330.057 Base-Backbone interact. energy: -1.029 local terms energy: -338.642754 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -100.869 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1078.042680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.042680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.215915 (E_RNA) where: Base-Base interactions energy: -738.446 where: short stacking energy: -327.142 Base-Backbone interact. energy: -0.627 local terms energy: -339.143209 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -73.204 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -94.590 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1032.495705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.495705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.489446 (E_RNA) where: Base-Base interactions energy: -693.905 where: short stacking energy: -308.080 Base-Backbone interact. energy: -1.321 local terms energy: -338.263303 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -985.062963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.062963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.701132 (E_RNA) where: Base-Base interactions energy: -671.233 where: short stacking energy: -295.439 Base-Backbone interact. energy: -0.937 local terms energy: -314.531271 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -87.285 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -888.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.639731 (E_RNA) where: Base-Base interactions energy: -605.699 where: short stacking energy: -262.311 Base-Backbone interact. energy: 0.328 local terms energy: -283.268447 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -839.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.645141 (E_RNA) where: Base-Base interactions energy: -569.065 where: short stacking energy: -241.692 Base-Backbone interact. energy: -1.886 local terms energy: -268.694765 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -777.397360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.397360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.326129 (E_RNA) where: Base-Base interactions energy: -529.418 where: short stacking energy: -223.829 Base-Backbone interact. energy: -1.274 local terms energy: -247.634368 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -678.385398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.385398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.128945 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -183.744 Base-Backbone interact. energy: -0.345 local terms energy: -240.592989 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1246.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.954753 (E_RNA) where: Base-Base interactions energy: -860.567 where: short stacking energy: -360.331 Base-Backbone interact. energy: -0.543 local terms energy: -385.844748 where: bonds (distance) C4'-P energy: -69.702 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1243.339975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.339975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.416174 (E_RNA) where: Base-Base interactions energy: -864.821 where: short stacking energy: -339.127 Base-Backbone interact. energy: -2.962 local terms energy: -375.633049 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -106.570 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1092.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.981512 (E_RNA) where: Base-Base interactions energy: -741.767 where: short stacking energy: -325.309 Base-Backbone interact. energy: -0.672 local terms energy: -350.542480 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -98.682 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1077.893225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.893225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.332712 (E_RNA) where: Base-Base interactions energy: -737.058 where: short stacking energy: -313.257 Base-Backbone interact. energy: -0.631 local terms energy: -340.643804 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1041.005843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.005843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.627065 (E_RNA) where: Base-Base interactions energy: -699.559 where: short stacking energy: -301.714 Base-Backbone interact. energy: -0.320 local terms energy: -342.747807 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -995.034630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.034630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.153084 (E_RNA) where: Base-Base interactions energy: -670.701 where: short stacking energy: -304.004 Base-Backbone interact. energy: -1.521 local terms energy: -322.930997 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -831.465561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.465561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.076249 (E_RNA) where: Base-Base interactions energy: -548.757 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.812 local terms energy: -282.507571 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -816.554606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.554606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.495403 (E_RNA) where: Base-Base interactions energy: -547.084 where: short stacking energy: -220.507 Base-Backbone interact. energy: 1.282 local terms energy: -271.694337 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -821.476602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.476602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.271059 (E_RNA) where: Base-Base interactions energy: -524.900 where: short stacking energy: -236.252 Base-Backbone interact. energy: -0.857 local terms energy: -297.513317 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -710.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961668 (E_RNA) where: Base-Base interactions energy: -451.530 where: short stacking energy: -193.371 Base-Backbone interact. energy: -1.075 local terms energy: -261.356328 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1274.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.885234 (E_RNA) where: Base-Base interactions energy: -894.624 where: short stacking energy: -361.618 Base-Backbone interact. energy: -1.813 local terms energy: -378.447874 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -109.978 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1215.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.001969 (E_RNA) where: Base-Base interactions energy: -829.475 where: short stacking energy: -353.476 Base-Backbone interact. energy: -0.617 local terms energy: -385.910327 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1103.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.928584 (E_RNA) where: Base-Base interactions energy: -747.582 where: short stacking energy: -327.060 Base-Backbone interact. energy: -1.456 local terms energy: -354.890139 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -94.001 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1056.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.930115 (E_RNA) where: Base-Base interactions energy: -712.453 where: short stacking energy: -317.643 Base-Backbone interact. energy: -0.631 local terms energy: -344.845849 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -58.641 tors. eta vs tors. theta energy: -99.154 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -972.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.029119 (E_RNA) where: Base-Base interactions energy: -638.397 where: short stacking energy: -288.750 Base-Backbone interact. energy: 1.594 local terms energy: -336.225905 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -949.398193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.398193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.022611 (E_RNA) where: Base-Base interactions energy: -622.747 where: short stacking energy: -260.342 Base-Backbone interact. energy: -0.637 local terms energy: -326.638998 where: bonds (distance) C4'-P energy: -67.798 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -850.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.734449 (E_RNA) where: Base-Base interactions energy: -567.866 where: short stacking energy: -247.412 Base-Backbone interact. energy: 4.443 local terms energy: -288.311578 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -787.126709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.126709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.736078 (E_RNA) where: Base-Base interactions energy: -519.020 where: short stacking energy: -235.454 Base-Backbone interact. energy: -2.653 local terms energy: -268.062658 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -840.810868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.810868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.548918 (E_RNA) where: Base-Base interactions energy: -582.488 where: short stacking energy: -234.912 Base-Backbone interact. energy: -0.072 local terms energy: -258.988993 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -671.570432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.570432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.388372 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -186.353 Base-Backbone interact. energy: -0.786 local terms energy: -237.109816 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1259.959508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.959508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.746707 (E_RNA) where: Base-Base interactions energy: -886.238 where: short stacking energy: -353.304 Base-Backbone interact. energy: 0.051 local terms energy: -374.559092 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -105.890 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1226.723236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.723236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.752845 (E_RNA) where: Base-Base interactions energy: -846.155 where: short stacking energy: -361.738 Base-Backbone interact. energy: -1.746 local terms energy: -379.851646 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -113.630 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1113.658031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.658031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.074080 (E_RNA) where: Base-Base interactions energy: -753.980 where: short stacking energy: -346.254 Base-Backbone interact. energy: -1.240 local terms energy: -358.853777 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -82.407 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -99.055 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1085.495287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.495287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.861485 (E_RNA) where: Base-Base interactions energy: -741.382 where: short stacking energy: -334.394 Base-Backbone interact. energy: 0.696 local terms energy: -345.175669 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -101.763 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -946.888250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.888250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.142541 (E_RNA) where: Base-Base interactions energy: -622.200 where: short stacking energy: -265.476 Base-Backbone interact. energy: 0.844 local terms energy: -325.786450 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -959.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.018186 (E_RNA) where: Base-Base interactions energy: -653.267 where: short stacking energy: -279.263 Base-Backbone interact. energy: -0.353 local terms energy: -306.398673 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -902.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.359205 (E_RNA) where: Base-Base interactions energy: -585.241 where: short stacking energy: -258.395 Base-Backbone interact. energy: -0.771 local terms energy: -317.346974 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -883.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.682563 (E_RNA) where: Base-Base interactions energy: -580.680 where: short stacking energy: -250.088 Base-Backbone interact. energy: 0.594 local terms energy: -303.596897 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -789.096777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.096777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.791801 (E_RNA) where: Base-Base interactions energy: -515.089 where: short stacking energy: -223.619 Base-Backbone interact. energy: 0.662 local terms energy: -275.364167 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -688.654367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.654367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.842871 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -189.050 Base-Backbone interact. energy: -0.935 local terms energy: -261.738312 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1251.628561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.628561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.376435 (E_RNA) where: Base-Base interactions energy: -857.938 where: short stacking energy: -370.580 Base-Backbone interact. energy: -0.403 local terms energy: -394.035298 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -82.114 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -116.432 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1249.573100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.573100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.899608 (E_RNA) where: Base-Base interactions energy: -879.570 where: short stacking energy: -357.037 Base-Backbone interact. energy: 1.105 local terms energy: -371.435386 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -57.691 tors. eta vs tors. theta energy: -100.656 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1138.421533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.421533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.588871 (E_RNA) where: Base-Base interactions energy: -778.372 where: short stacking energy: -329.558 Base-Backbone interact. energy: -1.571 local terms energy: -358.645526 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -52.293 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1062.170203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.170203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.728978 (E_RNA) where: Base-Base interactions energy: -710.104 where: short stacking energy: -315.082 Base-Backbone interact. energy: 1.003 local terms energy: -354.628164 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -100.722 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1024.955033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.955033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.650508 (E_RNA) where: Base-Base interactions energy: -700.149 where: short stacking energy: -285.906 Base-Backbone interact. energy: -0.570 local terms energy: -324.930747 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -993.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.709227 (E_RNA) where: Base-Base interactions energy: -661.951 where: short stacking energy: -278.104 Base-Backbone interact. energy: 3.813 local terms energy: -336.570716 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -841.808322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.808322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.059130 (E_RNA) where: Base-Base interactions energy: -546.540 where: short stacking energy: -247.706 Base-Backbone interact. energy: -0.157 local terms energy: -296.362195 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -847.030480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.030480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.774532 (E_RNA) where: Base-Base interactions energy: -563.726 where: short stacking energy: -241.796 Base-Backbone interact. energy: 1.577 local terms energy: -285.625734 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -784.739454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.739454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.516161 (E_RNA) where: Base-Base interactions energy: -509.879 where: short stacking energy: -212.327 Base-Backbone interact. energy: -1.397 local terms energy: -275.239936 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -673.741751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.741751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.710531 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.344 local terms energy: -241.938168 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1254.128969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.128969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.468110 (E_RNA) where: Base-Base interactions energy: -858.832 where: short stacking energy: -367.770 Base-Backbone interact. energy: -2.494 local terms energy: -393.141877 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -120.865 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1248.622480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.223161 (E_RNA) where: Base-Base interactions energy: -869.956 where: short stacking energy: -347.625 Base-Backbone interact. energy: 2.091 local terms energy: -381.358164 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1137.412543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.412543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.920894 (E_RNA) where: Base-Base interactions energy: -764.266 where: short stacking energy: -333.641 Base-Backbone interact. energy: -0.559 local terms energy: -373.095036 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -95.360 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1077.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.955039 (E_RNA) where: Base-Base interactions energy: -737.319 where: short stacking energy: -318.671 Base-Backbone interact. energy: 4.167 local terms energy: -344.803324 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -68.305 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -93.038 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1058.381370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.908001 (E_RNA) where: Base-Base interactions energy: -731.068 where: short stacking energy: -315.842 Base-Backbone interact. energy: 2.322 local terms energy: -330.161693 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -91.324 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -986.986823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.986823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.782034 (E_RNA) where: Base-Base interactions energy: -678.496 where: short stacking energy: -273.585 Base-Backbone interact. energy: -0.473 local terms energy: -308.813304 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -874.988071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.988071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.679364 (E_RNA) where: Base-Base interactions energy: -569.307 where: short stacking energy: -244.390 Base-Backbone interact. energy: 1.875 local terms energy: -308.247392 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -871.272211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.272211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.770531 (E_RNA) where: Base-Base interactions energy: -604.909 where: short stacking energy: -246.060 Base-Backbone interact. energy: 2.146 local terms energy: -269.007361 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -784.760742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.760742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.666482 (E_RNA) where: Base-Base interactions energy: -524.566 where: short stacking energy: -231.445 Base-Backbone interact. energy: -0.533 local terms energy: -261.567108 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -667.945139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.945139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.531824 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -177.461 Base-Backbone interact. energy: 4.327 local terms energy: -245.708798 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1257.525010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.525010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.005245 (E_RNA) where: Base-Base interactions energy: -883.314 where: short stacking energy: -384.381 Base-Backbone interact. energy: -0.327 local terms energy: -374.364037 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -64.624 tors. eta vs tors. theta energy: -118.126 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1255.261953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.261953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.426166 (E_RNA) where: Base-Base interactions energy: -873.764 where: short stacking energy: -356.306 Base-Backbone interact. energy: -2.368 local terms energy: -379.294491 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1100.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.283049 (E_RNA) where: Base-Base interactions energy: -733.376 where: short stacking energy: -321.963 Base-Backbone interact. energy: -0.262 local terms energy: -366.645309 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -105.042 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1029.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.869385 (E_RNA) where: Base-Base interactions energy: -692.903 where: short stacking energy: -320.629 Base-Backbone interact. energy: -1.331 local terms energy: -337.635704 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -87.589 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1060.307643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.307643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.959923 (E_RNA) where: Base-Base interactions energy: -720.356 where: short stacking energy: -298.825 Base-Backbone interact. energy: 2.355 local terms energy: -342.958755 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -94.162 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -973.631610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.631610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.119044 (E_RNA) where: Base-Base interactions energy: -646.473 where: short stacking energy: -275.906 Base-Backbone interact. energy: -1.110 local terms energy: -326.536527 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -80.719 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -930.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.238007 (E_RNA) where: Base-Base interactions energy: -635.876 where: short stacking energy: -262.661 Base-Backbone interact. energy: -0.012 local terms energy: -295.350186 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -78.638 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -861.298336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.298336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.590883 (E_RNA) where: Base-Base interactions energy: -550.030 where: short stacking energy: -242.802 Base-Backbone interact. energy: -0.391 local terms energy: -312.169363 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -699.074243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.074243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.815073 (E_RNA) where: Base-Base interactions energy: -460.730 where: short stacking energy: -209.661 Base-Backbone interact. energy: 0.450 local terms energy: -240.534974 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -720.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995073 (E_RNA) where: Base-Base interactions energy: -477.598 where: short stacking energy: -191.800 Base-Backbone interact. energy: 0.991 local terms energy: -244.387328 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1264.127980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.127980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.794117 (E_RNA) where: Base-Base interactions energy: -853.992 where: short stacking energy: -372.737 Base-Backbone interact. energy: -0.340 local terms energy: -410.462202 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -120.472 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1231.725750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.725750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.237565 (E_RNA) where: Base-Base interactions energy: -846.664 where: short stacking energy: -349.973 Base-Backbone interact. energy: -1.792 local terms energy: -383.781285 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -109.539 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1123.715393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.715393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.023855 (E_RNA) where: Base-Base interactions energy: -754.373 where: short stacking energy: -337.294 Base-Backbone interact. energy: 4.407 local terms energy: -375.058046 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -80.464 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -97.494 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1075.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.700467 (E_RNA) where: Base-Base interactions energy: -731.047 where: short stacking energy: -325.427 Base-Backbone interact. energy: 2.083 local terms energy: -347.737181 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -80.933 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1045.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.003559 (E_RNA) where: Base-Base interactions energy: -710.208 where: short stacking energy: -294.335 Base-Backbone interact. energy: -2.656 local terms energy: -333.139722 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -81.902 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -959.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.178709 (E_RNA) where: Base-Base interactions energy: -652.011 where: short stacking energy: -278.218 Base-Backbone interact. energy: -0.452 local terms energy: -307.715293 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -954.596469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.596469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.046457 (E_RNA) where: Base-Base interactions energy: -634.355 where: short stacking energy: -271.135 Base-Backbone interact. energy: 2.494 local terms energy: -323.184982 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -88.633 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -847.801299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.801299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.350593 (E_RNA) where: Base-Base interactions energy: -577.150 where: short stacking energy: -241.929 Base-Backbone interact. energy: -0.888 local terms energy: -270.312274 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -723.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.784198 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -211.159 Base-Backbone interact. energy: 0.335 local terms energy: -261.901972 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -762.560967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.560967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.987149 (E_RNA) where: Base-Base interactions energy: -504.756 where: short stacking energy: -223.168 Base-Backbone interact. energy: 0.153 local terms energy: -259.384367 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1244.444678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.444678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.274100 (E_RNA) where: Base-Base interactions energy: -877.225 where: short stacking energy: -357.091 Base-Backbone interact. energy: -2.104 local terms energy: -365.944779 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1226.037441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.037441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.342128 (E_RNA) where: Base-Base interactions energy: -855.002 where: short stacking energy: -351.984 Base-Backbone interact. energy: -0.957 local terms energy: -370.382907 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -113.549 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1102.237172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.237172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.239285 (E_RNA) where: Base-Base interactions energy: -749.168 where: short stacking energy: -327.634 Base-Backbone interact. energy: -1.489 local terms energy: -352.582335 where: bonds (distance) C4'-P energy: -70.837 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -93.576 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1059.499069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.499069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.074911 (E_RNA) where: Base-Base interactions energy: -715.167 where: short stacking energy: -303.936 Base-Backbone interact. energy: -1.318 local terms energy: -344.590064 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1017.580442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.580442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.933723 (E_RNA) where: Base-Base interactions energy: -685.398 where: short stacking energy: -292.481 Base-Backbone interact. energy: 1.994 local terms energy: -334.529624 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -80.634 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -939.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.713783 (E_RNA) where: Base-Base interactions energy: -629.723 where: short stacking energy: -274.245 Base-Backbone interact. energy: 0.202 local terms energy: -310.192536 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -928.754127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.754127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.174708 (E_RNA) where: Base-Base interactions energy: -648.226 where: short stacking energy: -285.360 Base-Backbone interact. energy: -1.847 local terms energy: -279.102098 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -823.454067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.454067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.219253 (E_RNA) where: Base-Base interactions energy: -553.818 where: short stacking energy: -246.734 Base-Backbone interact. energy: -2.270 local terms energy: -268.130998 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -62.605 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -774.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.747115 (E_RNA) where: Base-Base interactions energy: -519.407 where: short stacking energy: -221.567 Base-Backbone interact. energy: -0.476 local terms energy: -254.864901 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -679.638056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.638056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.138540 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -199.113 Base-Backbone interact. energy: 1.239 local terms energy: -242.529979 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1255.987720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.987720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.694050 (E_RNA) where: Base-Base interactions energy: -882.812 where: short stacking energy: -368.365 Base-Backbone interact. energy: -1.679 local terms energy: -372.203510 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -79.433 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -115.162 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1256.679568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.679568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.995293 (E_RNA) where: Base-Base interactions energy: -875.246 where: short stacking energy: -347.534 Base-Backbone interact. energy: -0.231 local terms energy: -381.518109 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -106.137 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1098.851735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.851735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.090698 (E_RNA) where: Base-Base interactions energy: -734.557 where: short stacking energy: -313.813 Base-Backbone interact. energy: -0.256 local terms energy: -364.277805 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -93.069 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1083.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.990784 (E_RNA) where: Base-Base interactions energy: -715.523 where: short stacking energy: -305.947 Base-Backbone interact. energy: -1.817 local terms energy: -366.650784 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -105.597 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1029.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.495061 (E_RNA) where: Base-Base interactions energy: -686.822 where: short stacking energy: -305.747 Base-Backbone interact. energy: -0.559 local terms energy: -342.114418 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -955.396582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.396582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.519651 (E_RNA) where: Base-Base interactions energy: -630.566 where: short stacking energy: -276.470 Base-Backbone interact. energy: 1.132 local terms energy: -326.085489 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -87.366 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -905.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.934905 (E_RNA) where: Base-Base interactions energy: -596.083 where: short stacking energy: -273.155 Base-Backbone interact. energy: 2.186 local terms energy: -312.037907 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -839.664512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.664512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.534834 (E_RNA) where: Base-Base interactions energy: -546.410 where: short stacking energy: -241.359 Base-Backbone interact. energy: -1.885 local terms energy: -292.240191 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -781.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.910436 (E_RNA) where: Base-Base interactions energy: -507.936 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.498 local terms energy: -274.476619 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -669.427167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.427167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.288062 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -203.734 Base-Backbone interact. energy: 0.564 local terms energy: -236.720857 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1255.520042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.520042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.240505 (E_RNA) where: Base-Base interactions energy: -879.060 where: short stacking energy: -374.994 Base-Backbone interact. energy: -1.039 local terms energy: -376.141288 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -110.068 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1243.302110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.302110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.697730 (E_RNA) where: Base-Base interactions energy: -865.499 where: short stacking energy: -353.596 Base-Backbone interact. energy: -3.124 local terms energy: -375.074630 where: bonds (distance) C4'-P energy: -76.519 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -103.564 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1107.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.022125 (E_RNA) where: Base-Base interactions energy: -759.569 where: short stacking energy: -329.093 Base-Backbone interact. energy: 1.203 local terms energy: -349.655881 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -104.751 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1059.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.033457 (E_RNA) where: Base-Base interactions energy: -723.107 where: short stacking energy: -303.024 Base-Backbone interact. energy: -0.536 local terms energy: -337.390596 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -78.235 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1006.856957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.856957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.055859 (E_RNA) where: Base-Base interactions energy: -691.849 where: short stacking energy: -290.727 Base-Backbone interact. energy: 0.270 local terms energy: -315.477194 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -70.413 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -924.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.431500 (E_RNA) where: Base-Base interactions energy: -613.223 where: short stacking energy: -267.602 Base-Backbone interact. energy: -0.221 local terms energy: -311.987487 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -951.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.714965 (E_RNA) where: Base-Base interactions energy: -645.566 where: short stacking energy: -275.551 Base-Backbone interact. energy: -1.453 local terms energy: -304.696048 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -776.252309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.252309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.917587 (E_RNA) where: Base-Base interactions energy: -520.458 where: short stacking energy: -220.216 Base-Backbone interact. energy: 9.960 local terms energy: -266.418977 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -751.815413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.815413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.950448 (E_RNA) where: Base-Base interactions energy: -496.809 where: short stacking energy: -195.186 Base-Backbone interact. energy: 1.148 local terms energy: -260.289477 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -708.913060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.913060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.365464 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -205.226 Base-Backbone interact. energy: -2.185 local terms energy: -282.300131 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1241.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.310572 (E_RNA) where: Base-Base interactions energy: -845.212 where: short stacking energy: -362.344 Base-Backbone interact. energy: -1.182 local terms energy: -395.917076 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -115.049 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1240.899969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.899969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.464774 (E_RNA) where: Base-Base interactions energy: -867.018 where: short stacking energy: -354.566 Base-Backbone interact. energy: -2.372 local terms energy: -372.074969 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -87.426 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -112.712 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1103.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.031809 (E_RNA) where: Base-Base interactions energy: -738.917 where: short stacking energy: -320.332 Base-Backbone interact. energy: -0.492 local terms energy: -364.622677 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -94.133 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1074.598021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.598021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.670736 (E_RNA) where: Base-Base interactions energy: -709.883 where: short stacking energy: -303.292 Base-Backbone interact. energy: -1.507 local terms energy: -365.281681 where: bonds (distance) C4'-P energy: -68.122 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1021.807807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.807807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.397260 (E_RNA) where: Base-Base interactions energy: -696.808 where: short stacking energy: -294.919 Base-Backbone interact. energy: 1.207 local terms energy: -326.795828 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -959.947696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.947696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.458537 (E_RNA) where: Base-Base interactions energy: -625.657 where: short stacking energy: -273.262 Base-Backbone interact. energy: -0.599 local terms energy: -334.202911 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -919.582864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.582864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.117715 (E_RNA) where: Base-Base interactions energy: -589.847 where: short stacking energy: -258.328 Base-Backbone interact. energy: -2.541 local terms energy: -327.729379 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -73.863 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -804.418152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.418152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.496158 (E_RNA) where: Base-Base interactions energy: -523.979 where: short stacking energy: -228.330 Base-Backbone interact. energy: -0.363 local terms energy: -282.154647 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -769.759598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.759598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.042028 (E_RNA) where: Base-Base interactions energy: -493.222 where: short stacking energy: -204.591 Base-Backbone interact. energy: 2.808 local terms energy: -281.627723 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -678.917629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.917629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.077997 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -181.502 Base-Backbone interact. energy: -1.428 local terms energy: -241.406493 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1267.503544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.503544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.738389 (E_RNA) where: Base-Base interactions energy: -887.650 where: short stacking energy: -354.897 Base-Backbone interact. energy: -1.577 local terms energy: -378.511646 where: bonds (distance) C4'-P energy: -73.577 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -110.378 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1231.558649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.558649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.961334 (E_RNA) where: Base-Base interactions energy: -850.993 where: short stacking energy: -362.613 Base-Backbone interact. energy: -3.605 local terms energy: -377.363156 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -112.473 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1079.382487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.382487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.847193 (E_RNA) where: Base-Base interactions energy: -743.874 where: short stacking energy: -332.408 Base-Backbone interact. energy: -1.775 local terms energy: -334.197421 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -96.144 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1077.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.717589 (E_RNA) where: Base-Base interactions energy: -728.227 where: short stacking energy: -332.373 Base-Backbone interact. energy: -1.103 local terms energy: -349.387336 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1026.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.401237 (E_RNA) where: Base-Base interactions energy: -697.560 where: short stacking energy: -287.827 Base-Backbone interact. energy: -1.026 local terms energy: -327.815464 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1009.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.221708 (E_RNA) where: Base-Base interactions energy: -691.371 where: short stacking energy: -287.068 Base-Backbone interact. energy: -1.101 local terms energy: -317.750040 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -926.931225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.931225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.513515 (E_RNA) where: Base-Base interactions energy: -620.425 where: short stacking energy: -262.422 Base-Backbone interact. energy: 0.018 local terms energy: -307.107089 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -847.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.406321 (E_RNA) where: Base-Base interactions energy: -568.759 where: short stacking energy: -239.793 Base-Backbone interact. energy: 0.506 local terms energy: -280.153816 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -769.228397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.228397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.811259 (E_RNA) where: Base-Base interactions energy: -500.674 where: short stacking energy: -193.466 Base-Backbone interact. energy: -1.595 local terms energy: -268.542190 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -671.712134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.039894 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -182.920 Base-Backbone interact. energy: -1.964 local terms energy: -253.201322 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1259.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.829091 (E_RNA) where: Base-Base interactions energy: -889.789 where: short stacking energy: -351.254 Base-Backbone interact. energy: -0.797 local terms energy: -370.243149 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -76.051 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1219.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.650081 (E_RNA) where: Base-Base interactions energy: -853.034 where: short stacking energy: -358.306 Base-Backbone interact. energy: -0.013 local terms energy: -366.603110 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1081.201032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.201032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.900996 (E_RNA) where: Base-Base interactions energy: -714.190 where: short stacking energy: -321.352 Base-Backbone interact. energy: -0.390 local terms energy: -367.321322 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -97.868 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1088.164946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.164946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.849680 (E_RNA) where: Base-Base interactions energy: -733.915 where: short stacking energy: -321.595 Base-Backbone interact. energy: -1.494 local terms energy: -353.441134 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -102.575 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1035.059171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.059171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.358822 (E_RNA) where: Base-Base interactions energy: -696.615 where: short stacking energy: -301.986 Base-Backbone interact. energy: -1.378 local terms energy: -337.366102 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1000.208262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.208262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.883800 (E_RNA) where: Base-Base interactions energy: -690.505 where: short stacking energy: -293.332 Base-Backbone interact. energy: -1.585 local terms energy: -308.793414 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -919.938337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.705441 (E_RNA) where: Base-Base interactions energy: -618.572 where: short stacking energy: -273.881 Base-Backbone interact. energy: -0.574 local terms energy: -301.559334 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -829.506509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.506509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.885736 (E_RNA) where: Base-Base interactions energy: -541.380 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.928 local terms energy: -289.578297 where: bonds (distance) C4'-P energy: -71.102 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -778.285354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.285354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.758260 (E_RNA) where: Base-Base interactions energy: -522.300 where: short stacking energy: -232.193 Base-Backbone interact. energy: 0.751 local terms energy: -257.209463 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -661.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.953820 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -182.895 Base-Backbone interact. energy: 1.644 local terms energy: -252.038419 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1275.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.053521 (E_RNA) where: Base-Base interactions energy: -895.949 where: short stacking energy: -368.539 Base-Backbone interact. energy: -0.709 local terms energy: -379.395771 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -108.476 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1239.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.620769 (E_RNA) where: Base-Base interactions energy: -849.539 where: short stacking energy: -370.874 Base-Backbone interact. energy: -0.170 local terms energy: -390.911561 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -114.830 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1090.612403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.612403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.401512 (E_RNA) where: Base-Base interactions energy: -750.974 where: short stacking energy: -338.576 Base-Backbone interact. energy: -0.245 local terms energy: -340.182516 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -97.520 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1043.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.304433 (E_RNA) where: Base-Base interactions energy: -705.011 where: short stacking energy: -309.806 Base-Backbone interact. energy: 0.898 local terms energy: -340.190828 where: bonds (distance) C4'-P energy: -61.150 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1067.337140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.337140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.754670 (E_RNA) where: Base-Base interactions energy: -707.148 where: short stacking energy: -305.683 Base-Backbone interact. energy: -1.566 local terms energy: -359.040565 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -102.952 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -968.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.692453 (E_RNA) where: Base-Base interactions energy: -649.259 where: short stacking energy: -286.859 Base-Backbone interact. energy: -0.622 local terms energy: -319.811571 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -83.935 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -932.428764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.428764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.959993 (E_RNA) where: Base-Base interactions energy: -621.634 where: short stacking energy: -264.814 Base-Backbone interact. energy: 0.606 local terms energy: -311.932117 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -831.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.857915 (E_RNA) where: Base-Base interactions energy: -574.820 where: short stacking energy: -239.415 Base-Backbone interact. energy: -1.125 local terms energy: -255.913250 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -785.364827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.364827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.599960 (E_RNA) where: Base-Base interactions energy: -532.711 where: short stacking energy: -220.816 Base-Backbone interact. energy: 1.845 local terms energy: -254.733771 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -664.779309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.779309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.296041 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -197.968 Base-Backbone interact. energy: -0.975 local terms energy: -244.128411 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1265.901366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.901366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.459715 (E_RNA) where: Base-Base interactions energy: -877.227 where: short stacking energy: -351.401 Base-Backbone interact. energy: -2.199 local terms energy: -387.033702 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -104.784 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1245.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.670227 (E_RNA) where: Base-Base interactions energy: -867.071 where: short stacking energy: -373.671 Base-Backbone interact. energy: -1.521 local terms energy: -377.077775 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -76.062 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -113.301 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1120.897397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.897397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.699971 (E_RNA) where: Base-Base interactions energy: -750.933 where: short stacking energy: -332.483 Base-Backbone interact. energy: -1.460 local terms energy: -369.307295 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -106.202 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1088.599548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.599548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.772438 (E_RNA) where: Base-Base interactions energy: -752.017 where: short stacking energy: -325.790 Base-Backbone interact. energy: -1.146 local terms energy: -335.609808 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -100.543 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1023.257521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.257521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.464784 (E_RNA) where: Base-Base interactions energy: -677.323 where: short stacking energy: -292.522 Base-Backbone interact. energy: -1.706 local terms energy: -346.435482 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -98.729 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -971.084614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.084614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.742630 (E_RNA) where: Base-Base interactions energy: -630.805 where: short stacking energy: -267.207 Base-Backbone interact. energy: -1.460 local terms energy: -339.477970 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -964.688390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.688390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.115688 (E_RNA) where: Base-Base interactions energy: -649.364 where: short stacking energy: -271.178 Base-Backbone interact. energy: 2.135 local terms energy: -317.886934 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -89.180 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -805.566402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.566402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.520185 (E_RNA) where: Base-Base interactions energy: -527.378 where: short stacking energy: -224.978 Base-Backbone interact. energy: -0.840 local terms energy: -278.301686 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -771.848962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.848962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.547738 (E_RNA) where: Base-Base interactions energy: -510.476 where: short stacking energy: -231.204 Base-Backbone interact. energy: -3.115 local terms energy: -258.957003 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -665.403278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.403278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.560683 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -191.816 Base-Backbone interact. energy: -1.907 local terms energy: -217.972152 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1274.551714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.551714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.870158 (E_RNA) where: Base-Base interactions energy: -886.833 where: short stacking energy: -367.852 Base-Backbone interact. energy: 0.708 local terms energy: -388.745578 where: bonds (distance) C4'-P energy: -69.761 bonds (distance) P-C4' energy: -73.493 flat angles C4'-P-C4' energy: -85.313 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -107.463 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1248.801178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.801178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.979730 (E_RNA) where: Base-Base interactions energy: -847.958 where: short stacking energy: -355.643 Base-Backbone interact. energy: -0.989 local terms energy: -400.032350 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -58.269 tors. eta vs tors. theta energy: -119.456 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1114.312951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.312951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.062936 (E_RNA) where: Base-Base interactions energy: -755.149 where: short stacking energy: -311.403 Base-Backbone interact. energy: -1.080 local terms energy: -358.833589 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -88.985 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1093.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.428525 (E_RNA) where: Base-Base interactions energy: -749.650 where: short stacking energy: -323.509 Base-Backbone interact. energy: -0.281 local terms energy: -344.496749 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1002.589893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.589893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.832221 (E_RNA) where: Base-Base interactions energy: -678.909 where: short stacking energy: -286.541 Base-Backbone interact. energy: -0.710 local terms energy: -323.213696 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -952.972116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.972116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.691997 (E_RNA) where: Base-Base interactions energy: -623.009 where: short stacking energy: -277.231 Base-Backbone interact. energy: -1.876 local terms energy: -328.807185 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -84.381 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -970.029366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.029366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.758284 (E_RNA) where: Base-Base interactions energy: -638.749 where: short stacking energy: -296.657 Base-Backbone interact. energy: -0.447 local terms energy: -331.561867 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -826.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.537503 (E_RNA) where: Base-Base interactions energy: -544.526 where: short stacking energy: -228.566 Base-Backbone interact. energy: 3.823 local terms energy: -286.834257 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -793.562262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.562262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.749108 (E_RNA) where: Base-Base interactions energy: -530.422 where: short stacking energy: -229.858 Base-Backbone interact. energy: -1.897 local terms energy: -264.429694 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -685.010754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.010754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.228053 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -200.789 Base-Backbone interact. energy: 1.731 local terms energy: -237.637202 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1275.360391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.360391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.883263 (E_RNA) where: Base-Base interactions energy: -899.118 where: short stacking energy: -371.310 Base-Backbone interact. energy: -3.751 local terms energy: -373.013947 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -76.544 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -110.830 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1237.378812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.596259 (E_RNA) where: Base-Base interactions energy: -856.360 where: short stacking energy: -356.725 Base-Backbone interact. energy: -1.269 local terms energy: -379.966643 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -80.252 flat angles P-C4'-P energy: -62.851 tors. eta vs tors. theta energy: -108.410 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1116.893303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.893303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.081115 (E_RNA) where: Base-Base interactions energy: -756.509 where: short stacking energy: -321.294 Base-Backbone interact. energy: -0.693 local terms energy: -359.878804 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1101.988106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.448172 (E_RNA) where: Base-Base interactions energy: -734.961 where: short stacking energy: -317.701 Base-Backbone interact. energy: -0.364 local terms energy: -367.123296 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -54.220 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1001.622803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.622803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.593667 (E_RNA) where: Base-Base interactions energy: -691.285 where: short stacking energy: -296.059 Base-Backbone interact. energy: -1.069 local terms energy: -310.240340 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -968.325399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.325399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.282020 (E_RNA) where: Base-Base interactions energy: -655.516 where: short stacking energy: -297.036 Base-Backbone interact. energy: -1.013 local terms energy: -314.753471 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -88.629 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -952.449388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.449388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.226767 (E_RNA) where: Base-Base interactions energy: -649.370 where: short stacking energy: -275.635 Base-Backbone interact. energy: -0.673 local terms energy: -303.183105 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -66.333 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -845.095930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.095930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.977151 (E_RNA) where: Base-Base interactions energy: -565.736 where: short stacking energy: -245.591 Base-Backbone interact. energy: -1.467 local terms energy: -278.774368 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -785.355713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.355713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.501256 (E_RNA) where: Base-Base interactions energy: -525.119 where: short stacking energy: -216.435 Base-Backbone interact. energy: -1.049 local terms energy: -260.333874 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -648.282094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.232927 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.396 local terms energy: -247.599600 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -63.371 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1258.186565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.186565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.480857 (E_RNA) where: Base-Base interactions energy: -867.880 where: short stacking energy: -370.321 Base-Backbone interact. energy: -0.986 local terms energy: -389.615348 where: bonds (distance) C4'-P energy: -77.641 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -119.788 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1237.975900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.975900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.289262 (E_RNA) where: Base-Base interactions energy: -875.412 where: short stacking energy: -351.814 Base-Backbone interact. energy: -1.393 local terms energy: -361.484405 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1084.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.643295 (E_RNA) where: Base-Base interactions energy: -743.448 where: short stacking energy: -312.639 Base-Backbone interact. energy: -0.879 local terms energy: -340.316514 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -95.293 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1088.799714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.799714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.841639 (E_RNA) where: Base-Base interactions energy: -756.092 where: short stacking energy: -314.903 Base-Backbone interact. energy: -0.780 local terms energy: -331.969373 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -94.976 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1000.941334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.941334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.282009 (E_RNA) where: Base-Base interactions energy: -689.817 where: short stacking energy: -296.221 Base-Backbone interact. energy: 0.111 local terms energy: -311.575734 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -70.100 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -956.005373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.005373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.779135 (E_RNA) where: Base-Base interactions energy: -641.854 where: short stacking energy: -283.135 Base-Backbone interact. energy: -0.807 local terms energy: -314.118093 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -74.259 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -943.899136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.899136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.630010 (E_RNA) where: Base-Base interactions energy: -629.742 where: short stacking energy: -259.427 Base-Backbone interact. energy: -0.138 local terms energy: -314.749424 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -71.890 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -829.301657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.301657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.473145 (E_RNA) where: Base-Base interactions energy: -562.818 where: short stacking energy: -229.414 Base-Backbone interact. energy: -1.224 local terms energy: -266.431569 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -811.426995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.426995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.251305 (E_RNA) where: Base-Base interactions energy: -534.681 where: short stacking energy: -238.763 Base-Backbone interact. energy: -1.840 local terms energy: -276.729456 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -681.976680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.976680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.586769 (E_RNA) where: Base-Base interactions energy: -455.990 where: short stacking energy: -195.491 Base-Backbone interact. energy: -1.399 local terms energy: -226.197529 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1262.136761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.136761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.568091 (E_RNA) where: Base-Base interactions energy: -870.146 where: short stacking energy: -377.450 Base-Backbone interact. energy: -3.057 local terms energy: -389.365202 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -121.963 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1216.081753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.081753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.542157 (E_RNA) where: Base-Base interactions energy: -843.439 where: short stacking energy: -335.590 Base-Backbone interact. energy: -0.483 local terms energy: -373.620295 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -109.896 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1090.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.740332 (E_RNA) where: Base-Base interactions energy: -733.070 where: short stacking energy: -316.717 Base-Backbone interact. energy: -1.070 local terms energy: -356.599958 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1038.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.462225 (E_RNA) where: Base-Base interactions energy: -707.148 where: short stacking energy: -302.503 Base-Backbone interact. energy: 0.919 local terms energy: -332.232789 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -90.291 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1028.057464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.057464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.540928 (E_RNA) where: Base-Base interactions energy: -698.737 where: short stacking energy: -298.677 Base-Backbone interact. energy: -3.028 local terms energy: -326.776229 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -89.898 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -988.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.987983 (E_RNA) where: Base-Base interactions energy: -671.596 where: short stacking energy: -299.641 Base-Backbone interact. energy: -0.933 local terms energy: -316.458905 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -86.753 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -916.405181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.405181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.552357 (E_RNA) where: Base-Base interactions energy: -608.645 where: short stacking energy: -264.643 Base-Backbone interact. energy: 1.654 local terms energy: -310.561714 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -807.535302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.535302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.180159 (E_RNA) where: Base-Base interactions energy: -521.922 where: short stacking energy: -216.405 Base-Backbone interact. energy: -1.493 local terms energy: -284.765197 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -779.037591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.037591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.688388 (E_RNA) where: Base-Base interactions energy: -513.976 where: short stacking energy: -224.141 Base-Backbone interact. energy: -0.847 local terms energy: -264.865995 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -646.591163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.591163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.766509 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.460 local terms energy: -239.053109 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1262.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.332968 (E_RNA) where: Base-Base interactions energy: -867.164 where: short stacking energy: -358.141 Base-Backbone interact. energy: -1.319 local terms energy: -394.850195 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1233.977659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.977659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.212599 (E_RNA) where: Base-Base interactions energy: -863.093 where: short stacking energy: -333.385 Base-Backbone interact. energy: -0.944 local terms energy: -370.175123 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -109.427 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1117.908096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.908096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.316203 (E_RNA) where: Base-Base interactions energy: -768.959 where: short stacking energy: -317.232 Base-Backbone interact. energy: -1.347 local terms energy: -348.010656 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -101.418 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1040.430811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.430811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.905324 (E_RNA) where: Base-Base interactions energy: -707.035 where: short stacking energy: -300.271 Base-Backbone interact. energy: 1.051 local terms energy: -334.921736 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1012.543080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.543080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.103182 (E_RNA) where: Base-Base interactions energy: -678.226 where: short stacking energy: -304.575 Base-Backbone interact. energy: -0.877 local terms energy: -334.000156 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -993.894508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.894508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.474551 (E_RNA) where: Base-Base interactions energy: -681.384 where: short stacking energy: -308.356 Base-Backbone interact. energy: 0.642 local terms energy: -314.733014 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -845.805451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.805451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.051836 (E_RNA) where: Base-Base interactions energy: -541.179 where: short stacking energy: -246.606 Base-Backbone interact. energy: 0.547 local terms energy: -306.419861 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -883.038158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.038158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.650029 (E_RNA) where: Base-Base interactions energy: -598.753 where: short stacking energy: -250.317 Base-Backbone interact. energy: -1.940 local terms energy: -282.957143 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -802.319287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.319287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.968307 (E_RNA) where: Base-Base interactions energy: -525.124 where: short stacking energy: -230.274 Base-Backbone interact. energy: 6.915 local terms energy: -285.759315 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -681.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.000571 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.080 local terms energy: -255.631477 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1253.137388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.137388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.792821 (E_RNA) where: Base-Base interactions energy: -850.397 where: short stacking energy: -368.573 Base-Backbone interact. energy: -2.049 local terms energy: -401.347336 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -75.410 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -116.486 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1235.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.153723 (E_RNA) where: Base-Base interactions energy: -863.072 where: short stacking energy: -343.426 Base-Backbone interact. energy: -1.555 local terms energy: -371.527352 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -106.845 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1115.654279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.654279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.987919 (E_RNA) where: Base-Base interactions energy: -774.413 where: short stacking energy: -320.538 Base-Backbone interact. energy: -0.177 local terms energy: -341.398808 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -92.183 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1038.867161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.867161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.258901 (E_RNA) where: Base-Base interactions energy: -691.879 where: short stacking energy: -308.026 Base-Backbone interact. energy: -1.279 local terms energy: -346.100666 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1033.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.659003 (E_RNA) where: Base-Base interactions energy: -727.823 where: short stacking energy: -299.852 Base-Backbone interact. energy: -2.242 local terms energy: -303.594046 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -963.972526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.972526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.579146 (E_RNA) where: Base-Base interactions energy: -644.310 where: short stacking energy: -299.988 Base-Backbone interact. energy: -0.747 local terms energy: -319.522496 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -74.656 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -818.261643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.261643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.071514 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -235.372 Base-Backbone interact. energy: 0.916 local terms energy: -292.471524 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -870.324474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.713292 (E_RNA) where: Base-Base interactions energy: -577.070 where: short stacking energy: -253.189 Base-Backbone interact. energy: -1.454 local terms energy: -293.190057 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -791.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.791296 (E_RNA) where: Base-Base interactions energy: -530.743 where: short stacking energy: -234.076 Base-Backbone interact. energy: 3.049 local terms energy: -265.097412 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -655.638764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.638764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.770329 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -183.271 Base-Backbone interact. energy: -0.078 local terms energy: -263.800216 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -72.508 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1239.668731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.668731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.888187 (E_RNA) where: Base-Base interactions energy: -844.760 where: short stacking energy: -354.684 Base-Backbone interact. energy: -1.265 local terms energy: -393.863145 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -77.190 flat angles C4'-P-C4' energy: -82.896 flat angles P-C4'-P energy: -58.957 tors. eta vs tors. theta energy: -113.768 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1213.717061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.717061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.973244 (E_RNA) where: Base-Base interactions energy: -849.995 where: short stacking energy: -339.857 Base-Backbone interact. energy: -3.655 local terms energy: -360.323253 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -75.994 flat angles C4'-P-C4' energy: -76.203 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -100.956 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1102.330945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.330945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.668617 (E_RNA) where: Base-Base interactions energy: -753.695 where: short stacking energy: -325.303 Base-Backbone interact. energy: -0.275 local terms energy: -348.698591 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -95.407 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1100.726038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.726038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.977182 (E_RNA) where: Base-Base interactions energy: -757.655 where: short stacking energy: -330.609 Base-Backbone interact. energy: 1.640 local terms energy: -344.961735 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -97.932 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1022.705272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.705272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.848943 (E_RNA) where: Base-Base interactions energy: -693.827 where: short stacking energy: -306.945 Base-Backbone interact. energy: -1.689 local terms energy: -328.332691 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -92.848 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -961.214398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.214398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.046712 (E_RNA) where: Base-Base interactions energy: -651.130 where: short stacking energy: -282.686 Base-Backbone interact. energy: 0.125 local terms energy: -311.041316 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -923.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.101430 (E_RNA) where: Base-Base interactions energy: -633.049 where: short stacking energy: -267.050 Base-Backbone interact. energy: 0.212 local terms energy: -291.264498 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -801.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.143159 (E_RNA) where: Base-Base interactions energy: -525.139 where: short stacking energy: -234.009 Base-Backbone interact. energy: -2.628 local terms energy: -276.376169 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -798.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.008405 (E_RNA) where: Base-Base interactions energy: -509.451 where: short stacking energy: -226.998 Base-Backbone interact. energy: 1.653 local terms energy: -291.210235 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -75.629 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -640.827602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.827602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.114581 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -199.359 Base-Backbone interact. energy: 1.863 local terms energy: -220.560503 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1258.659944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.659944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.845719 (E_RNA) where: Base-Base interactions energy: -867.199 where: short stacking energy: -371.527 Base-Backbone interact. energy: 0.140 local terms energy: -391.786524 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -60.086 tors. eta vs tors. theta energy: -117.726 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1232.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.793111 (E_RNA) where: Base-Base interactions energy: -863.715 where: short stacking energy: -351.462 Base-Backbone interact. energy: -2.106 local terms energy: -366.971782 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -75.709 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -107.661 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1122.157523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.157523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.517522 (E_RNA) where: Base-Base interactions energy: -758.519 where: short stacking energy: -322.061 Base-Backbone interact. energy: -2.184 local terms energy: -361.813947 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -55.053 tors. eta vs tors. theta energy: -102.007 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1081.153494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.153494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.442300 (E_RNA) where: Base-Base interactions energy: -758.712 where: short stacking energy: -328.881 Base-Backbone interact. energy: -2.381 local terms energy: -320.349590 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -91.769 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1012.672015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.672015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.169479 (E_RNA) where: Base-Base interactions energy: -676.407 where: short stacking energy: -286.380 Base-Backbone interact. energy: -0.287 local terms energy: -336.475390 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -86.299 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -936.806848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.806848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.945702 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -273.966 Base-Backbone interact. energy: 0.057 local terms energy: -310.124623 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -928.808733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.808733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.566254 (E_RNA) where: Base-Base interactions energy: -623.556 where: short stacking energy: -267.228 Base-Backbone interact. energy: 1.595 local terms energy: -308.605933 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -827.409153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.565327 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.994 local terms energy: -291.174958 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -740.840119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.403395 (E_RNA) where: Base-Base interactions energy: -499.619 where: short stacking energy: -203.605 Base-Backbone interact. energy: -1.037 local terms energy: -240.747178 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -652.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.526610 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -179.284 Base-Backbone interact. energy: -1.547 local terms energy: -230.637842 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1264.801633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.801633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.298029 (E_RNA) where: Base-Base interactions energy: -878.601 where: short stacking energy: -390.978 Base-Backbone interact. energy: -1.840 local terms energy: -384.857032 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1230.772850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.772850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.119783 (E_RNA) where: Base-Base interactions energy: -854.328 where: short stacking energy: -326.435 Base-Backbone interact. energy: -0.917 local terms energy: -375.875041 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -107.548 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1089.139381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.139381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.480670 (E_RNA) where: Base-Base interactions energy: -734.111 where: short stacking energy: -338.476 Base-Backbone interact. energy: -0.804 local terms energy: -354.565702 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1091.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.693216 (E_RNA) where: Base-Base interactions energy: -728.472 where: short stacking energy: -309.889 Base-Backbone interact. energy: -2.414 local terms energy: -360.807074 where: bonds (distance) C4'-P energy: -69.051 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -81.055 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -94.607 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1040.825816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.825816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.384112 (E_RNA) where: Base-Base interactions energy: -734.533 where: short stacking energy: -295.940 Base-Backbone interact. energy: -1.134 local terms energy: -305.717690 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -970.274681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.274681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.608981 (E_RNA) where: Base-Base interactions energy: -660.769 where: short stacking energy: -281.276 Base-Backbone interact. energy: -1.425 local terms energy: -308.414827 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -94.050 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -926.307151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.307151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.437432 (E_RNA) where: Base-Base interactions energy: -616.450 where: short stacking energy: -265.779 Base-Backbone interact. energy: -0.493 local terms energy: -310.495055 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -760.955551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.955551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.238451 (E_RNA) where: Base-Base interactions energy: -491.977 where: short stacking energy: -210.254 Base-Backbone interact. energy: -1.196 local terms energy: -270.065220 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -777.287803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.287803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.026314 (E_RNA) where: Base-Base interactions energy: -522.339 where: short stacking energy: -222.547 Base-Backbone interact. energy: -1.500 local terms energy: -260.187581 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -653.311530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.311530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.957645 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.744 local terms energy: -237.722945 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1287.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.555612 (E_RNA) where: Base-Base interactions energy: -902.761 where: short stacking energy: -385.940 Base-Backbone interact. energy: -1.513 local terms energy: -383.281271 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -70.972 flat angles C4'-P-C4' energy: -84.933 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -116.569 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1232.404763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.404763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.666034 (E_RNA) where: Base-Base interactions energy: -865.000 where: short stacking energy: -349.861 Base-Backbone interact. energy: -2.118 local terms energy: -365.548272 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -105.531 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1096.566359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.566359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.142911 (E_RNA) where: Base-Base interactions energy: -737.998 where: short stacking energy: -341.599 Base-Backbone interact. energy: 1.313 local terms energy: -361.457136 where: bonds (distance) C4'-P energy: -68.753 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -75.955 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -101.324 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1037.592615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.592615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.315963 (E_RNA) where: Base-Base interactions energy: -709.177 where: short stacking energy: -319.545 Base-Backbone interact. energy: -0.697 local terms energy: -328.441814 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1035.429408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.112687 (E_RNA) where: Base-Base interactions energy: -704.791 where: short stacking energy: -309.351 Base-Backbone interact. energy: -1.174 local terms energy: -330.147825 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -92.350 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1004.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.139428 (E_RNA) where: Base-Base interactions energy: -674.665 where: short stacking energy: -290.389 Base-Backbone interact. energy: -1.333 local terms energy: -329.141810 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -74.304 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -83.962 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -880.400289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.400289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.692588 (E_RNA) where: Base-Base interactions energy: -596.696 where: short stacking energy: -254.301 Base-Backbone interact. energy: -0.923 local terms energy: -283.073366 where: bonds (distance) C4'-P energy: -66.255 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -827.703394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.703394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.762030 (E_RNA) where: Base-Base interactions energy: -545.050 where: short stacking energy: -236.113 Base-Backbone interact. energy: 0.848 local terms energy: -284.559764 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -778.847471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.847471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.331110 (E_RNA) where: Base-Base interactions energy: -512.029 where: short stacking energy: -203.901 Base-Backbone interact. energy: -0.735 local terms energy: -266.567813 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -672.712313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.172010 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -187.703 Base-Backbone interact. energy: 0.634 local terms energy: -234.972757 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1278.675963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.675963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.757709 (E_RNA) where: Base-Base interactions energy: -890.664 where: short stacking energy: -373.441 Base-Backbone interact. energy: -1.291 local terms energy: -386.803291 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -119.213 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1235.726136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.726136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.963764 (E_RNA) where: Base-Base interactions energy: -869.594 where: short stacking energy: -351.236 Base-Backbone interact. energy: -3.365 local terms energy: -363.005167 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -75.780 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1094.127057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.127057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.594435 (E_RNA) where: Base-Base interactions energy: -739.145 where: short stacking energy: -328.530 Base-Backbone interact. energy: -0.323 local terms energy: -355.125612 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -76.757 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1059.586335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.586335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.067382 (E_RNA) where: Base-Base interactions energy: -696.911 where: short stacking energy: -306.456 Base-Backbone interact. energy: -0.870 local terms energy: -363.286821 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1031.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.953435 (E_RNA) where: Base-Base interactions energy: -693.109 where: short stacking energy: -315.553 Base-Backbone interact. energy: -0.570 local terms energy: -338.273808 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -72.454 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -94.179 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -984.642817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.642817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.387563 (E_RNA) where: Base-Base interactions energy: -657.723 where: short stacking energy: -285.180 Base-Backbone interact. energy: -1.485 local terms energy: -326.179989 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -866.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.537959 (E_RNA) where: Base-Base interactions energy: -568.727 where: short stacking energy: -263.216 Base-Backbone interact. energy: 0.139 local terms energy: -299.950114 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -835.990466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.990466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.662156 (E_RNA) where: Base-Base interactions energy: -544.042 where: short stacking energy: -226.235 Base-Backbone interact. energy: -0.213 local terms energy: -292.407652 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -67.949 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -762.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.784791 (E_RNA) where: Base-Base interactions energy: -508.482 where: short stacking energy: -232.225 Base-Backbone interact. energy: -0.746 local terms energy: -256.556305 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -670.662316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.662316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.127667 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -193.766 Base-Backbone interact. energy: 0.908 local terms energy: -247.215014 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1264.129794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.129794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.287995 (E_RNA) where: Base-Base interactions energy: -868.970 where: short stacking energy: -380.509 Base-Backbone interact. energy: -2.211 local terms energy: -393.107370 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -76.479 flat angles C4'-P-C4' energy: -86.467 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -115.239 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1226.286271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.286271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.715774 (E_RNA) where: Base-Base interactions energy: -855.394 where: short stacking energy: -339.183 Base-Backbone interact. energy: -2.761 local terms energy: -368.561020 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -103.959 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1083.473159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.991138 (E_RNA) where: Base-Base interactions energy: -729.069 where: short stacking energy: -324.944 Base-Backbone interact. energy: 0.276 local terms energy: -355.198249 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -96.581 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1041.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.544195 (E_RNA) where: Base-Base interactions energy: -684.181 where: short stacking energy: -309.471 Base-Backbone interact. energy: -0.158 local terms energy: -357.204607 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -93.996 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1033.828263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.828263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.772835 (E_RNA) where: Base-Base interactions energy: -720.231 where: short stacking energy: -308.442 Base-Backbone interact. energy: -1.219 local terms energy: -313.322102 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -92.737 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -923.513484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.513484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.591066 (E_RNA) where: Base-Base interactions energy: -622.785 where: short stacking energy: -265.839 Base-Backbone interact. energy: -0.600 local terms energy: -300.206488 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -71.494 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -925.378272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.378272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.436775 (E_RNA) where: Base-Base interactions energy: -634.200 where: short stacking energy: -282.839 Base-Backbone interact. energy: 0.279 local terms energy: -293.516072 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -794.858375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.858375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.715502 (E_RNA) where: Base-Base interactions energy: -532.949 where: short stacking energy: -220.232 Base-Backbone interact. energy: -0.250 local terms energy: -262.516124 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -755.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.709946 (E_RNA) where: Base-Base interactions energy: -489.127 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.848 local terms energy: -266.734000 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -645.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.656301 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -191.403 Base-Backbone interact. energy: -0.248 local terms energy: -240.302335 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1256.539367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.539367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.886158 (E_RNA) where: Base-Base interactions energy: -866.667 where: short stacking energy: -345.044 Base-Backbone interact. energy: -1.866 local terms energy: -388.353696 where: bonds (distance) C4'-P energy: -78.415 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -114.430 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1235.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.218390 (E_RNA) where: Base-Base interactions energy: -863.994 where: short stacking energy: -365.045 Base-Backbone interact. energy: 0.715 local terms energy: -372.938988 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -109.907 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1075.889385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.183173 (E_RNA) where: Base-Base interactions energy: -723.255 where: short stacking energy: -321.753 Base-Backbone interact. energy: -0.375 local terms energy: -352.552678 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1066.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.478177 (E_RNA) where: Base-Base interactions energy: -729.840 where: short stacking energy: -323.029 Base-Backbone interact. energy: 0.470 local terms energy: -338.107849 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1062.146469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.146469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.657315 (E_RNA) where: Base-Base interactions energy: -726.755 where: short stacking energy: -314.137 Base-Backbone interact. energy: -1.166 local terms energy: -334.736128 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -94.809 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -943.611566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.611566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.655601 (E_RNA) where: Base-Base interactions energy: -629.862 where: short stacking energy: -268.187 Base-Backbone interact. energy: -0.720 local terms energy: -314.074345 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -949.673526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.673526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.974469 (E_RNA) where: Base-Base interactions energy: -632.965 where: short stacking energy: -283.639 Base-Backbone interact. energy: -2.312 local terms energy: -315.696815 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -78.684 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -794.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.013108 (E_RNA) where: Base-Base interactions energy: -518.296 where: short stacking energy: -221.211 Base-Backbone interact. energy: -3.106 local terms energy: -273.610833 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -769.752155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.752155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.789894 (E_RNA) where: Base-Base interactions energy: -505.821 where: short stacking energy: -230.707 Base-Backbone interact. energy: 0.936 local terms energy: -265.904582 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -665.467405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.467405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.977639 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.048 local terms energy: -236.377288 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1243.973647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.973647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.220684 (E_RNA) where: Base-Base interactions energy: -861.649 where: short stacking energy: -364.794 Base-Backbone interact. energy: -1.438 local terms energy: -381.133324 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -72.874 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -113.280 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1234.643651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.643651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.342669 (E_RNA) where: Base-Base interactions energy: -869.510 where: short stacking energy: -354.746 Base-Backbone interact. energy: -3.086 local terms energy: -362.747163 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -114.560 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1094.606476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.606476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.231365 (E_RNA) where: Base-Base interactions energy: -740.763 where: short stacking energy: -323.196 Base-Backbone interact. energy: -0.597 local terms energy: -353.871959 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -97.280 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1083.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.111531 (E_RNA) where: Base-Base interactions energy: -738.170 where: short stacking energy: -314.987 Base-Backbone interact. energy: -2.771 local terms energy: -343.170576 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -96.251 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1025.742101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.742101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.224224 (E_RNA) where: Base-Base interactions energy: -674.575 where: short stacking energy: -309.328 Base-Backbone interact. energy: -0.227 local terms energy: -351.422346 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -73.553 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -972.396572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.396572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.716708 (E_RNA) where: Base-Base interactions energy: -662.316 where: short stacking energy: -292.737 Base-Backbone interact. energy: -0.701 local terms energy: -309.699526 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -924.663415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.663415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.667647 (E_RNA) where: Base-Base interactions energy: -604.518 where: short stacking energy: -251.425 Base-Backbone interact. energy: -0.496 local terms energy: -320.653723 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -794.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.717875 (E_RNA) where: Base-Base interactions energy: -545.198 where: short stacking energy: -236.296 Base-Backbone interact. energy: -0.890 local terms energy: -248.629514 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -775.384977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.384977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.453903 (E_RNA) where: Base-Base interactions energy: -496.968 where: short stacking energy: -199.011 Base-Backbone interact. energy: -1.246 local terms energy: -280.240286 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -689.130467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.130467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.915297 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -197.668 Base-Backbone interact. energy: 1.681 local terms energy: -262.690010 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1248.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.052086 (E_RNA) where: Base-Base interactions energy: -856.525 where: short stacking energy: -365.372 Base-Backbone interact. energy: -2.386 local terms energy: -390.141127 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -112.811 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1214.784302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.784302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.407260 (E_RNA) where: Base-Base interactions energy: -841.950 where: short stacking energy: -358.252 Base-Backbone interact. energy: -1.707 local terms energy: -371.749458 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1115.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.587507 (E_RNA) where: Base-Base interactions energy: -754.164 where: short stacking energy: -318.362 Base-Backbone interact. energy: -1.248 local terms energy: -360.175652 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -103.161 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1128.561811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.206020 (E_RNA) where: Base-Base interactions energy: -774.446 where: short stacking energy: -333.312 Base-Backbone interact. energy: 1.654 local terms energy: -356.414215 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -103.206 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -991.230096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.230096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.742611 (E_RNA) where: Base-Base interactions energy: -668.667 where: short stacking energy: -291.441 Base-Backbone interact. energy: -0.041 local terms energy: -324.034645 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -89.537 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -948.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.585554 (E_RNA) where: Base-Base interactions energy: -612.719 where: short stacking energy: -258.453 Base-Backbone interact. energy: -2.367 local terms energy: -334.499810 where: bonds (distance) C4'-P energy: -73.290 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -910.074328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.074328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.825020 (E_RNA) where: Base-Base interactions energy: -584.915 where: short stacking energy: -276.627 Base-Backbone interact. energy: -0.468 local terms energy: -325.442850 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -73.436 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -83.279 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -798.637559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.637559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.307326 (E_RNA) where: Base-Base interactions energy: -517.873 where: short stacking energy: -214.899 Base-Backbone interact. energy: -3.769 local terms energy: -278.665161 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -799.438826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.438826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.284266 (E_RNA) where: Base-Base interactions energy: -535.647 where: short stacking energy: -210.907 Base-Backbone interact. energy: -0.993 local terms energy: -263.645169 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -663.427280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.427280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.392499 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -181.919 Base-Backbone interact. energy: -1.015 local terms energy: -261.807031 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1261.052937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.052937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.273142 (E_RNA) where: Base-Base interactions energy: -866.057 where: short stacking energy: -368.302 Base-Backbone interact. energy: 0.963 local terms energy: -396.179416 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -113.423 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1202.668158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.668158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.145033 (E_RNA) where: Base-Base interactions energy: -829.842 where: short stacking energy: -357.863 Base-Backbone interact. energy: -0.020 local terms energy: -373.283204 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -109.823 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1083.543712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.543712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.242734 (E_RNA) where: Base-Base interactions energy: -751.901 where: short stacking energy: -309.856 Base-Backbone interact. energy: -2.839 local terms energy: -329.502765 where: bonds (distance) C4'-P energy: -67.644 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -95.327 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1080.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.731599 (E_RNA) where: Base-Base interactions energy: -743.716 where: short stacking energy: -319.558 Base-Backbone interact. energy: 3.257 local terms energy: -340.273328 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -95.884 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -988.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.707411 (E_RNA) where: Base-Base interactions energy: -667.995 where: short stacking energy: -288.896 Base-Backbone interact. energy: -1.273 local terms energy: -320.439561 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -964.838798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.755074 (E_RNA) where: Base-Base interactions energy: -664.358 where: short stacking energy: -287.093 Base-Backbone interact. energy: 1.809 local terms energy: -303.206475 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -886.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.475612 (E_RNA) where: Base-Base interactions energy: -585.046 where: short stacking energy: -247.673 Base-Backbone interact. energy: 0.866 local terms energy: -303.295414 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -794.903596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.903596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.343560 (E_RNA) where: Base-Base interactions energy: -518.528 where: short stacking energy: -204.848 Base-Backbone interact. energy: -1.285 local terms energy: -275.530487 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -746.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.782038 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -208.105 Base-Backbone interact. energy: 2.905 local terms energy: -258.786523 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -681.526950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.526950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.690486 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.703 local terms energy: -249.891314 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1239.512613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.512613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.441589 (E_RNA) where: Base-Base interactions energy: -833.033 where: short stacking energy: -366.471 Base-Backbone interact. energy: -2.736 local terms energy: -404.671944 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -76.740 flat angles C4'-P-C4' energy: -80.589 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -117.118 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1246.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.713785 (E_RNA) where: Base-Base interactions energy: -868.766 where: short stacking energy: -369.141 Base-Backbone interact. energy: -0.811 local terms energy: -377.136829 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -83.567 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -109.081 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1113.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.484414 (E_RNA) where: Base-Base interactions energy: -741.458 where: short stacking energy: -321.067 Base-Backbone interact. energy: -1.441 local terms energy: -370.585786 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -102.368 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1079.121013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.121013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.137261 (E_RNA) where: Base-Base interactions energy: -712.205 where: short stacking energy: -318.264 Base-Backbone interact. energy: -0.280 local terms energy: -367.652865 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -982.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.933014 (E_RNA) where: Base-Base interactions energy: -658.259 where: short stacking energy: -293.162 Base-Backbone interact. energy: -1.206 local terms energy: -325.468121 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -998.817712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.817712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.376750 (E_RNA) where: Base-Base interactions energy: -670.176 where: short stacking energy: -281.528 Base-Backbone interact. energy: -0.881 local terms energy: -329.320153 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -88.112 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -902.488019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.488019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.209369 (E_RNA) where: Base-Base interactions energy: -599.571 where: short stacking energy: -254.990 Base-Backbone interact. energy: -1.743 local terms energy: -301.895565 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -794.743180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.743180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.704730 (E_RNA) where: Base-Base interactions energy: -546.060 where: short stacking energy: -234.581 Base-Backbone interact. energy: -2.727 local terms energy: -246.917577 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -791.844638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.844638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.260782 (E_RNA) where: Base-Base interactions energy: -539.594 where: short stacking energy: -208.115 Base-Backbone interact. energy: -1.654 local terms energy: -251.012655 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -666.675594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.675594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213864 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.255 local terms energy: -241.881165 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1251.897497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.897497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.245433 (E_RNA) where: Base-Base interactions energy: -860.900 where: short stacking energy: -380.434 Base-Backbone interact. energy: -1.646 local terms energy: -389.699250 where: bonds (distance) C4'-P energy: -68.420 bonds (distance) P-C4' energy: -72.093 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -59.522 tors. eta vs tors. theta energy: -115.516 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1222.877906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.877906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.577545 (E_RNA) where: Base-Base interactions energy: -837.167 where: short stacking energy: -347.331 Base-Backbone interact. energy: 1.841 local terms energy: -388.250820 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -109.526 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1066.304842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.304842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.349862 (E_RNA) where: Base-Base interactions energy: -716.140 where: short stacking energy: -308.706 Base-Backbone interact. energy: -1.450 local terms energy: -350.759275 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -53.790 tors. eta vs tors. theta energy: -95.184 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1070.317230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.317230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.576731 (E_RNA) where: Base-Base interactions energy: -708.848 where: short stacking energy: -311.871 Base-Backbone interact. energy: -1.116 local terms energy: -360.612269 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -971.279219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.590581 (E_RNA) where: Base-Base interactions energy: -651.121 where: short stacking energy: -292.130 Base-Backbone interact. energy: -0.989 local terms energy: -319.480107 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -90.870 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -941.544192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.544192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.822187 (E_RNA) where: Base-Base interactions energy: -626.605 where: short stacking energy: -264.603 Base-Backbone interact. energy: 1.181 local terms energy: -317.398145 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -901.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.649489 (E_RNA) where: Base-Base interactions energy: -593.033 where: short stacking energy: -243.575 Base-Backbone interact. energy: -1.393 local terms energy: -307.222938 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -64.279 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -794.901032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.901032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.837574 (E_RNA) where: Base-Base interactions energy: -518.026 where: short stacking energy: -215.934 Base-Backbone interact. energy: -1.331 local terms energy: -276.480619 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -773.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.939771 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -216.504 Base-Backbone interact. energy: -0.230 local terms energy: -257.581091 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -665.250929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.250929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.834324 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -173.785 Base-Backbone interact. energy: 0.534 local terms energy: -240.566619 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1258.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.632049 (E_RNA) where: Base-Base interactions energy: -866.446 where: short stacking energy: -376.859 Base-Backbone interact. energy: -1.932 local terms energy: -390.254273 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -120.484 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1228.328004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.328004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.651384 (E_RNA) where: Base-Base interactions energy: -860.953 where: short stacking energy: -360.096 Base-Backbone interact. energy: 4.893 local terms energy: -372.591605 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -82.128 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1108.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.978444 (E_RNA) where: Base-Base interactions energy: -743.619 where: short stacking energy: -335.671 Base-Backbone interact. energy: 2.459 local terms energy: -367.818800 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -103.556 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1034.569808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.569808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.024086 (E_RNA) where: Base-Base interactions energy: -685.927 where: short stacking energy: -287.468 Base-Backbone interact. energy: -1.671 local terms energy: -347.425518 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -968.225564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.225564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.086895 (E_RNA) where: Base-Base interactions energy: -641.688 where: short stacking energy: -286.764 Base-Backbone interact. energy: 0.952 local terms energy: -328.350446 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -90.456 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -953.920319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.920319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.942286 (E_RNA) where: Base-Base interactions energy: -644.185 where: short stacking energy: -272.122 Base-Backbone interact. energy: 0.611 local terms energy: -311.368216 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -823.651814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.651814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.489123 (E_RNA) where: Base-Base interactions energy: -551.379 where: short stacking energy: -234.397 Base-Backbone interact. energy: 0.342 local terms energy: -273.451612 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -812.788605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.788605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.614788 (E_RNA) where: Base-Base interactions energy: -518.808 where: short stacking energy: -219.577 Base-Backbone interact. energy: 0.181 local terms energy: -297.988271 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -698.274002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.274002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.960081 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -192.813 Base-Backbone interact. energy: -0.386 local terms energy: -254.533524 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -733.537428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.537428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.952019 (E_RNA) where: Base-Base interactions energy: -475.394 where: short stacking energy: -215.395 Base-Backbone interact. energy: -0.247 local terms energy: -259.310467 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1250.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.124217 (E_RNA) where: Base-Base interactions energy: -873.686 where: short stacking energy: -377.377 Base-Backbone interact. energy: -2.596 local terms energy: -374.842656 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -118.713 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1228.066028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.066028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.728034 (E_RNA) where: Base-Base interactions energy: -846.367 where: short stacking energy: -349.651 Base-Backbone interact. energy: -1.250 local terms energy: -381.110508 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -66.644 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -114.087 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1053.680015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.680015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.183135 (E_RNA) where: Base-Base interactions energy: -722.300 where: short stacking energy: -317.428 Base-Backbone interact. energy: 3.168 local terms energy: -335.050721 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -88.385 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1091.512479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.512479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.466158 (E_RNA) where: Base-Base interactions energy: -732.634 where: short stacking energy: -334.912 Base-Backbone interact. energy: -0.776 local terms energy: -359.056231 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -96.855 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1017.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.673716 (E_RNA) where: Base-Base interactions energy: -673.493 where: short stacking energy: -286.582 Base-Backbone interact. energy: -1.046 local terms energy: -343.134186 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -50.091 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -992.449952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.449952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.237547 (E_RNA) where: Base-Base interactions energy: -656.082 where: short stacking energy: -291.324 Base-Backbone interact. energy: -1.958 local terms energy: -335.197407 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -811.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.279369 (E_RNA) where: Base-Base interactions energy: -536.659 where: short stacking energy: -244.699 Base-Backbone interact. energy: -0.453 local terms energy: -275.167375 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -807.961457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.840325 (E_RNA) where: Base-Base interactions energy: -521.885 where: short stacking energy: -237.572 Base-Backbone interact. energy: -0.611 local terms energy: -288.344571 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -699.066549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.066549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.271177 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -209.920 Base-Backbone interact. energy: 2.090 local terms energy: -261.413256 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -676.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.731772 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -166.742 Base-Backbone interact. energy: -1.562 local terms energy: -255.668286 where: bonds (distance) C4'-P energy: -62.065 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1244.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.738655 (E_RNA) where: Base-Base interactions energy: -847.963 where: short stacking energy: -385.424 Base-Backbone interact. energy: -1.261 local terms energy: -395.514691 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -119.761 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1234.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.682500 (E_RNA) where: Base-Base interactions energy: -865.465 where: short stacking energy: -376.481 Base-Backbone interact. energy: -1.646 local terms energy: -368.571811 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -55.158 tors. eta vs tors. theta energy: -107.550 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1107.894949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.894949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.372365 (E_RNA) where: Base-Base interactions energy: -755.176 where: short stacking energy: -333.873 Base-Backbone interact. energy: -0.070 local terms energy: -353.126418 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -105.296 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1084.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.979287 (E_RNA) where: Base-Base interactions energy: -714.327 where: short stacking energy: -309.186 Base-Backbone interact. energy: -0.527 local terms energy: -370.125831 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -69.101 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -975.244717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.244717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.710930 (E_RNA) where: Base-Base interactions energy: -635.999 where: short stacking energy: -281.465 Base-Backbone interact. energy: 1.406 local terms energy: -341.118217 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -987.294105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.294105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.779785 (E_RNA) where: Base-Base interactions energy: -678.756 where: short stacking energy: -292.672 Base-Backbone interact. energy: -1.326 local terms energy: -307.697514 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -866.490913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.490913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.432283 (E_RNA) where: Base-Base interactions energy: -579.146 where: short stacking energy: -256.590 Base-Backbone interact. energy: -0.816 local terms energy: -287.470916 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -816.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.652688 (E_RNA) where: Base-Base interactions energy: -539.689 where: short stacking energy: -244.670 Base-Backbone interact. energy: 2.183 local terms energy: -280.146626 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -697.916200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.875109 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -209.263 Base-Backbone interact. energy: -0.912 local terms energy: -242.792249 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -695.887062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.887062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.675483 (E_RNA) where: Base-Base interactions energy: -457.843 where: short stacking energy: -188.387 Base-Backbone interact. energy: 0.647 local terms energy: -239.479398 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1250.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.423809 (E_RNA) where: Base-Base interactions energy: -858.759 where: short stacking energy: -358.472 Base-Backbone interact. energy: -0.487 local terms energy: -392.177637 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -118.008 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1238.627359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.627359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.826624 (E_RNA) where: Base-Base interactions energy: -843.562 where: short stacking energy: -370.479 Base-Backbone interact. energy: 0.255 local terms energy: -395.519829 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -114.604 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1109.596546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.596546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.264170 (E_RNA) where: Base-Base interactions energy: -748.481 where: short stacking energy: -335.185 Base-Backbone interact. energy: -2.232 local terms energy: -359.551603 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1081.932781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.932781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.383839 (E_RNA) where: Base-Base interactions energy: -734.584 where: short stacking energy: -325.265 Base-Backbone interact. energy: -1.031 local terms energy: -346.768419 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -975.062532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.062532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.779758 (E_RNA) where: Base-Base interactions energy: -631.481 where: short stacking energy: -275.615 Base-Backbone interact. energy: -0.681 local terms energy: -343.617678 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -70.577 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -891.042887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.042887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.742039 (E_RNA) where: Base-Base interactions energy: -574.059 where: short stacking energy: -241.624 Base-Backbone interact. energy: -2.228 local terms energy: -315.454424 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -938.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.258738 (E_RNA) where: Base-Base interactions energy: -638.346 where: short stacking energy: -271.403 Base-Backbone interact. energy: -1.692 local terms energy: -299.221042 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -829.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.309480 (E_RNA) where: Base-Base interactions energy: -546.308 where: short stacking energy: -221.144 Base-Backbone interact. energy: -0.801 local terms energy: -283.200504 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -706.245541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.245541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.474116 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.074 local terms energy: -260.267329 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -653.477451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.477451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.860378 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -183.198 Base-Backbone interact. energy: 2.248 local terms energy: -238.048618 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 502 Temperature: 0.900000 Total energy: -1256.369003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.369003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.621095 (E_RNA) where: Base-Base interactions energy: -856.467 where: short stacking energy: -362.809 Base-Backbone interact. energy: 1.452 local terms energy: -401.605969 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -84.570 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -116.333 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 502 Temperature: 0.950000 Total energy: -1250.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.330805 (E_RNA) where: Base-Base interactions energy: -861.532 where: short stacking energy: -357.491 Base-Backbone interact. energy: -2.668 local terms energy: -386.131169 where: bonds (distance) C4'-P energy: -72.845 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -115.202 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 502 Temperature: 1.000000 Total energy: -1092.629602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.629602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.197404 (E_RNA) where: Base-Base interactions energy: -748.191 where: short stacking energy: -307.097 Base-Backbone interact. energy: -1.083 local terms energy: -343.922773 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 502 Temperature: 1.050000 Total energy: -1064.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.484251 (E_RNA) where: Base-Base interactions energy: -721.308 where: short stacking energy: -299.124 Base-Backbone interact. energy: -2.228 local terms energy: -340.948965 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -96.271 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 502 Temperature: 1.100000 Total energy: -983.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.475140 (E_RNA) where: Base-Base interactions energy: -658.897 where: short stacking energy: -295.058 Base-Backbone interact. energy: -0.345 local terms energy: -326.233330 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 502 Temperature: 1.150000 Total energy: -876.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.328478 (E_RNA) where: Base-Base interactions energy: -572.510 where: short stacking energy: -253.941 Base-Backbone interact. energy: -0.810 local terms energy: -304.008921 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 502 Temperature: 1.200000 Total energy: -924.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.285016 (E_RNA) where: Base-Base interactions energy: -612.784 where: short stacking energy: -284.481 Base-Backbone interact. energy: -0.583 local terms energy: -313.918232 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 502 Temperature: 1.250000 Total energy: -780.958636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.958636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.753421 (E_RNA) where: Base-Base interactions energy: -517.832 where: short stacking energy: -226.051 Base-Backbone interact. energy: -1.616 local terms energy: -262.305931 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 502 Temperature: 1.300000 Total energy: -687.903056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.903056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.647946 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -195.571 Base-Backbone interact. energy: -0.883 local terms energy: -243.388060 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 502 Temperature: 1.350000 Total energy: -683.835226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.835226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.340175 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -186.546 Base-Backbone interact. energy: -1.439 local terms energy: -245.991583 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 503 Temperature: 0.900000 Total energy: -1267.322256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.322256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.712474 (E_RNA) where: Base-Base interactions energy: -873.461 where: short stacking energy: -377.010 Base-Backbone interact. energy: -2.350 local terms energy: -391.901242 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -85.569 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -120.335 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 503 Temperature: 0.950000 Total energy: -1230.238819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.238819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.973017 (E_RNA) where: Base-Base interactions energy: -863.411 where: short stacking energy: -354.381 Base-Backbone interact. energy: -1.099 local terms energy: -366.463089 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -114.114 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 503 Temperature: 1.000000 Total energy: -1057.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.598820 (E_RNA) where: Base-Base interactions energy: -724.192 where: short stacking energy: -331.469 Base-Backbone interact. energy: -1.864 local terms energy: -332.542723 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 503 Temperature: 1.050000 Total energy: -1083.596467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.596467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.967494 (E_RNA) where: Base-Base interactions energy: -726.240 where: short stacking energy: -328.613 Base-Backbone interact. energy: -1.512 local terms energy: -356.214769 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -56.339 tors. eta vs tors. theta energy: -103.360 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 503 Temperature: 1.100000 Total energy: -997.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.220455 (E_RNA) where: Base-Base interactions energy: -660.133 where: short stacking energy: -288.522 Base-Backbone interact. energy: -0.256 local terms energy: -337.832284 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -84.429 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 503 Temperature: 1.150000 Total energy: -976.083603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.083603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.517245 (E_RNA) where: Base-Base interactions energy: -648.519 where: short stacking energy: -281.571 Base-Backbone interact. energy: -0.375 local terms energy: -327.623136 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -77.036 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 503 Temperature: 1.200000 Total energy: -892.015026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.015026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.071247 (E_RNA) where: Base-Base interactions energy: -591.358 where: short stacking energy: -255.826 Base-Backbone interact. energy: 2.253 local terms energy: -303.966178 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 503 Temperature: 1.250000 Total energy: -817.872593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.872593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.520705 (E_RNA) where: Base-Base interactions energy: -549.583 where: short stacking energy: -237.781 Base-Backbone interact. energy: -0.115 local terms energy: -268.821755 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 503 Temperature: 1.300000 Total energy: -704.936500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.936500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.420170 (E_RNA) where: Base-Base interactions energy: -458.693 where: short stacking energy: -206.727 Base-Backbone interact. energy: -1.466 local terms energy: -246.261144 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 503 Temperature: 1.350000 Total energy: -663.201135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.201135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.977822 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -164.636 Base-Backbone interact. energy: -1.498 local terms energy: -245.878711 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 504 Temperature: 0.900000 Total energy: -1264.224342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.224342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.413475 (E_RNA) where: Base-Base interactions energy: -871.455 where: short stacking energy: -366.415 Base-Backbone interact. energy: -2.615 local terms energy: -390.343011 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -81.606 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -120.004 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 504 Temperature: 0.950000 Total energy: -1248.272247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.272247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.904748 (E_RNA) where: Base-Base interactions energy: -874.990 where: short stacking energy: -371.223 Base-Backbone interact. energy: -0.021 local terms energy: -373.893958 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -109.091 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 504 Temperature: 1.000000 Total energy: -1118.859127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.859127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.489364 (E_RNA) where: Base-Base interactions energy: -763.712 where: short stacking energy: -336.700 Base-Backbone interact. energy: -2.576 local terms energy: -353.202146 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -100.008 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 504 Temperature: 1.050000 Total energy: -1043.421325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.057579 (E_RNA) where: Base-Base interactions energy: -710.168 where: short stacking energy: -293.875 Base-Backbone interact. energy: -0.253 local terms energy: -333.636992 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 504 Temperature: 1.100000 Total energy: -961.153651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.153651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.477920 (E_RNA) where: Base-Base interactions energy: -644.400 where: short stacking energy: -285.570 Base-Backbone interact. energy: -0.523 local terms energy: -316.555362 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -81.185 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 504 Temperature: 1.150000 Total energy: -974.201682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.056312 (E_RNA) where: Base-Base interactions energy: -665.343 where: short stacking energy: -299.865 Base-Backbone interact. energy: -1.826 local terms energy: -307.887450 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 504 Temperature: 1.200000 Total energy: -917.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.024142 (E_RNA) where: Base-Base interactions energy: -614.434 where: short stacking energy: -275.425 Base-Backbone interact. energy: -1.845 local terms energy: -302.745277 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 504 Temperature: 1.250000 Total energy: -812.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.635996 (E_RNA) where: Base-Base interactions energy: -546.263 where: short stacking energy: -234.976 Base-Backbone interact. energy: -0.751 local terms energy: -267.621833 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 504 Temperature: 1.300000 Total energy: -684.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.112873 (E_RNA) where: Base-Base interactions energy: -463.195 where: short stacking energy: -186.144 Base-Backbone interact. energy: -1.111 local terms energy: -221.806218 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 504 Temperature: 1.350000 Total energy: -697.305820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.305820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.697976 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -191.465 Base-Backbone interact. energy: 2.476 local terms energy: -260.825263 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 505 Temperature: 0.900000 Total energy: -1264.161459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.161459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.477603 (E_RNA) where: Base-Base interactions energy: -877.776 where: short stacking energy: -379.176 Base-Backbone interact. energy: 0.532 local terms energy: -387.233765 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -117.733 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 505 Temperature: 0.950000 Total energy: -1243.515339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.515339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.169940 (E_RNA) where: Base-Base interactions energy: -867.205 where: short stacking energy: -359.242 Base-Backbone interact. energy: -0.116 local terms energy: -376.848538 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -110.215 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 505 Temperature: 1.000000 Total energy: -1136.899308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.899308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.926992 (E_RNA) where: Base-Base interactions energy: -772.407 where: short stacking energy: -338.554 Base-Backbone interact. energy: 0.201 local terms energy: -365.721398 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -78.267 flat angles C4'-P-C4' energy: -78.464 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -96.868 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 505 Temperature: 1.050000 Total energy: -1035.934747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.934747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.815248 (E_RNA) where: Base-Base interactions energy: -706.989 where: short stacking energy: -305.277 Base-Backbone interact. energy: -1.849 local terms energy: -327.977262 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 505 Temperature: 1.100000 Total energy: -994.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.861210 (E_RNA) where: Base-Base interactions energy: -647.241 where: short stacking energy: -284.391 Base-Backbone interact. energy: -1.041 local terms energy: -346.578995 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -84.836 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 505 Temperature: 1.150000 Total energy: -967.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.035503 (E_RNA) where: Base-Base interactions energy: -640.681 where: short stacking energy: -268.757 Base-Backbone interact. energy: -1.711 local terms energy: -325.643003 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -51.836 tors. eta vs tors. theta energy: -86.263 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 505 Temperature: 1.200000 Total energy: -945.383381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.383381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.308384 (E_RNA) where: Base-Base interactions energy: -644.374 where: short stacking energy: -279.763 Base-Backbone interact. energy: -1.613 local terms energy: -300.321127 where: bonds (distance) C4'-P energy: -67.538 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 505 Temperature: 1.250000 Total energy: -826.139367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.139367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.692463 (E_RNA) where: Base-Base interactions energy: -566.248 where: short stacking energy: -241.925 Base-Backbone interact. energy: -2.017 local terms energy: -258.427766 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 505 Temperature: 1.300000 Total energy: -693.885414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.885414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.027246 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.697 local terms energy: -250.089944 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 505 Temperature: 1.350000 Total energy: -673.863428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.863428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.001242 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -187.098 Base-Backbone interact. energy: -2.040 local terms energy: -247.510046 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 506 Temperature: 0.900000 Total energy: -1260.573440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.573440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.137153 (E_RNA) where: Base-Base interactions energy: -853.978 where: short stacking energy: -359.204 Base-Backbone interact. energy: 0.859 local terms energy: -408.017362 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -120.265 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 506 Temperature: 0.950000 Total energy: -1235.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.085526 (E_RNA) where: Base-Base interactions energy: -864.501 where: short stacking energy: -360.730 Base-Backbone interact. energy: 2.108 local terms energy: -373.692333 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -112.820 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 506 Temperature: 1.000000 Total energy: -1090.437432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.437432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.648482 (E_RNA) where: Base-Base interactions energy: -748.771 where: short stacking energy: -336.690 Base-Backbone interact. energy: -2.302 local terms energy: -339.575969 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -102.588 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 506 Temperature: 1.050000 Total energy: -1059.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.480076 (E_RNA) where: Base-Base interactions energy: -731.569 where: short stacking energy: -317.473 Base-Backbone interact. energy: -1.751 local terms energy: -327.159948 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -95.102 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 506 Temperature: 1.100000 Total energy: -994.445838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.445838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.637895 (E_RNA) where: Base-Base interactions energy: -673.878 where: short stacking energy: -272.289 Base-Backbone interact. energy: -1.130 local terms energy: -319.630244 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 506 Temperature: 1.150000 Total energy: -933.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.883104 (E_RNA) where: Base-Base interactions energy: -618.811 where: short stacking energy: -268.677 Base-Backbone interact. energy: -1.208 local terms energy: -314.864644 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 506 Temperature: 1.200000 Total energy: -919.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.355082 (E_RNA) where: Base-Base interactions energy: -629.042 where: short stacking energy: -274.397 Base-Backbone interact. energy: -1.124 local terms energy: -291.188972 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 506 Temperature: 1.250000 Total energy: -836.528237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.528237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.585065 (E_RNA) where: Base-Base interactions energy: -582.653 where: short stacking energy: -246.233 Base-Backbone interact. energy: -0.717 local terms energy: -254.214901 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 506 Temperature: 1.300000 Total energy: -693.729004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.729004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.866760 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.856 local terms energy: -262.468250 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 506 Temperature: 1.350000 Total energy: -682.154204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.154204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.825308 (E_RNA) where: Base-Base interactions energy: -451.425 where: short stacking energy: -186.246 Base-Backbone interact. energy: -1.339 local terms energy: -230.061507 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 507 Temperature: 0.900000 Total energy: -1252.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.910140 (E_RNA) where: Base-Base interactions energy: -844.646 where: short stacking energy: -340.335 Base-Backbone interact. energy: 1.857 local terms energy: -410.121245 where: bonds (distance) C4'-P energy: -70.892 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -62.571 tors. eta vs tors. theta energy: -119.568 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 507 Temperature: 0.950000 Total energy: -1239.049969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.049969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.377980 (E_RNA) where: Base-Base interactions energy: -843.111 where: short stacking energy: -350.023 Base-Backbone interact. energy: -1.437 local terms energy: -394.829600 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -117.025 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 507 Temperature: 1.000000 Total energy: -1084.705429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.705429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.536149 (E_RNA) where: Base-Base interactions energy: -741.221 where: short stacking energy: -312.026 Base-Backbone interact. energy: 1.514 local terms energy: -345.829328 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -95.849 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 507 Temperature: 1.050000 Total energy: -1042.042268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.042268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.234231 (E_RNA) where: Base-Base interactions energy: -699.122 where: short stacking energy: -306.017 Base-Backbone interact. energy: -0.413 local terms energy: -343.699446 where: bonds (distance) C4'-P energy: -68.588 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -71.963 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -91.865 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 507 Temperature: 1.100000 Total energy: -1001.763455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.574974 (E_RNA) where: Base-Base interactions energy: -666.117 where: short stacking energy: -317.621 Base-Backbone interact. energy: 0.538 local terms energy: -336.996192 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 507 Temperature: 1.150000 Total energy: -905.207105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.207105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.432098 (E_RNA) where: Base-Base interactions energy: -615.598 where: short stacking energy: -271.461 Base-Backbone interact. energy: -1.422 local terms energy: -289.412846 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 507 Temperature: 1.200000 Total energy: -906.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.070286 (E_RNA) where: Base-Base interactions energy: -623.637 where: short stacking energy: -269.410 Base-Backbone interact. energy: 1.914 local terms energy: -287.347433 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 507 Temperature: 1.250000 Total energy: -821.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.982389 (E_RNA) where: Base-Base interactions energy: -534.361 where: short stacking energy: -238.530 Base-Backbone interact. energy: 4.918 local terms energy: -293.539286 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 507 Temperature: 1.300000 Total energy: -719.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.431109 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -194.796 Base-Backbone interact. energy: -1.073 local terms energy: -270.302996 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 507 Temperature: 1.350000 Total energy: -671.030647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.030647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.254191 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -188.491 Base-Backbone interact. energy: 0.799 local terms energy: -235.741679 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 508 Temperature: 0.900000 Total energy: -1260.993361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.993361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.789810 (E_RNA) where: Base-Base interactions energy: -877.336 where: short stacking energy: -367.432 Base-Backbone interact. energy: -1.251 local terms energy: -383.202877 where: bonds (distance) C4'-P energy: -72.388 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -79.112 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -114.565 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 508 Temperature: 0.950000 Total energy: -1236.425394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.703571 (E_RNA) where: Base-Base interactions energy: -852.996 where: short stacking energy: -361.268 Base-Backbone interact. energy: -1.185 local terms energy: -382.523448 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -120.112 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 508 Temperature: 1.000000 Total energy: -1108.209852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.209852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.639665 (E_RNA) where: Base-Base interactions energy: -753.212 where: short stacking energy: -314.875 Base-Backbone interact. energy: -0.744 local terms energy: -354.683398 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -99.317 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 508 Temperature: 1.050000 Total energy: -1036.109649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.109649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.924850 (E_RNA) where: Base-Base interactions energy: -693.971 where: short stacking energy: -297.994 Base-Backbone interact. energy: 0.467 local terms energy: -343.420936 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 508 Temperature: 1.100000 Total energy: -1053.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.685926 (E_RNA) where: Base-Base interactions energy: -718.070 where: short stacking energy: -312.415 Base-Backbone interact. energy: -0.726 local terms energy: -334.889229 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 508 Temperature: 1.150000 Total energy: -986.524236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.524236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.762889 (E_RNA) where: Base-Base interactions energy: -675.720 where: short stacking energy: -300.213 Base-Backbone interact. energy: -0.859 local terms energy: -311.184104 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 508 Temperature: 1.200000 Total energy: -928.782333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.782333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.059775 (E_RNA) where: Base-Base interactions energy: -609.772 where: short stacking energy: -263.247 Base-Backbone interact. energy: -0.105 local terms energy: -319.183206 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 508 Temperature: 1.250000 Total energy: -822.948697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.948697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.014723 (E_RNA) where: Base-Base interactions energy: -534.023 where: short stacking energy: -227.404 Base-Backbone interact. energy: -0.168 local terms energy: -291.823836 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 508 Temperature: 1.300000 Total energy: -707.588997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.588997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.218091 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -219.452 Base-Backbone interact. energy: -0.127 local terms energy: -262.171226 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 508 Temperature: 1.350000 Total energy: -683.010754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.010754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.239981 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -185.505 Base-Backbone interact. energy: 3.174 local terms energy: -259.968290 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 509 Temperature: 0.900000 Total energy: -1240.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.769528 (E_RNA) where: Base-Base interactions energy: -839.320 where: short stacking energy: -366.335 Base-Backbone interact. energy: -0.466 local terms energy: -400.982944 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -77.079 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -52.597 tors. eta vs tors. theta energy: -112.867 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 509 Temperature: 0.950000 Total energy: -1250.603927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.603927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.994808 (E_RNA) where: Base-Base interactions energy: -866.581 where: short stacking energy: -367.318 Base-Backbone interact. energy: -1.455 local terms energy: -382.958583 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -73.958 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -117.025 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 509 Temperature: 1.000000 Total energy: -1108.997130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.997130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.671634 (E_RNA) where: Base-Base interactions energy: -748.206 where: short stacking energy: -324.911 Base-Backbone interact. energy: -0.623 local terms energy: -360.842382 where: bonds (distance) C4'-P energy: -70.676 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -100.715 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 509 Temperature: 1.050000 Total energy: -1076.093873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.910688 (E_RNA) where: Base-Base interactions energy: -733.156 where: short stacking energy: -332.673 Base-Backbone interact. energy: -0.728 local terms energy: -343.026621 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -103.337 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 509 Temperature: 1.100000 Total energy: -1009.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.870048 (E_RNA) where: Base-Base interactions energy: -692.011 where: short stacking energy: -310.728 Base-Backbone interact. energy: 2.075 local terms energy: -319.934721 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -83.818 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 509 Temperature: 1.150000 Total energy: -970.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.795592 (E_RNA) where: Base-Base interactions energy: -633.331 where: short stacking energy: -273.310 Base-Backbone interact. energy: -0.688 local terms energy: -337.776814 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 509 Temperature: 1.200000 Total energy: -933.241467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.241467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.786646 (E_RNA) where: Base-Base interactions energy: -611.905 where: short stacking energy: -260.555 Base-Backbone interact. energy: -0.828 local terms energy: -322.053508 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 509 Temperature: 1.250000 Total energy: -817.623195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.623195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.442855 (E_RNA) where: Base-Base interactions energy: -522.503 where: short stacking energy: -229.532 Base-Backbone interact. energy: -1.638 local terms energy: -295.302370 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -67.430 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 509 Temperature: 1.300000 Total energy: -684.845830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.845830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.069982 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -178.567 Base-Backbone interact. energy: 0.353 local terms energy: -272.052246 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 509 Temperature: 1.350000 Total energy: -658.308426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.308426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.571393 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -182.673 Base-Backbone interact. energy: -1.626 local terms energy: -232.328959 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 510 Temperature: 0.900000 Total energy: -1255.424130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.424130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.031813 (E_RNA) where: Base-Base interactions energy: -864.528 where: short stacking energy: -375.971 Base-Backbone interact. energy: -1.878 local terms energy: -389.625113 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -119.430 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 510 Temperature: 0.950000 Total energy: -1238.149691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.149691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.284092 (E_RNA) where: Base-Base interactions energy: -839.721 where: short stacking energy: -367.624 Base-Backbone interact. energy: -2.072 local terms energy: -397.491051 where: bonds (distance) C4'-P energy: -72.564 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -80.301 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -114.538 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 510 Temperature: 1.000000 Total energy: -1100.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.248776 (E_RNA) where: Base-Base interactions energy: -733.587 where: short stacking energy: -308.277 Base-Backbone interact. energy: -1.505 local terms energy: -366.156775 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -83.706 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 510 Temperature: 1.050000 Total energy: -1056.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.954765 (E_RNA) where: Base-Base interactions energy: -722.263 where: short stacking energy: -337.714 Base-Backbone interact. energy: -0.948 local terms energy: -333.743481 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -99.464 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 510 Temperature: 1.100000 Total energy: -1016.147987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.147987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.760814 (E_RNA) where: Base-Base interactions energy: -687.947 where: short stacking energy: -316.350 Base-Backbone interact. energy: -1.077 local terms energy: -327.736641 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 510 Temperature: 1.150000 Total energy: -902.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.401166 (E_RNA) where: Base-Base interactions energy: -603.827 where: short stacking energy: -257.904 Base-Backbone interact. energy: -0.950 local terms energy: -298.624606 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 510 Temperature: 1.200000 Total energy: -934.036242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.036242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.674371 (E_RNA) where: Base-Base interactions energy: -630.289 where: short stacking energy: -282.269 Base-Backbone interact. energy: 0.387 local terms energy: -304.772486 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 510 Temperature: 1.250000 Total energy: -805.097959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.097959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.620184 (E_RNA) where: Base-Base interactions energy: -521.931 where: short stacking energy: -206.267 Base-Backbone interact. energy: -0.768 local terms energy: -282.920643 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 510 Temperature: 1.300000 Total energy: -695.624433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.624433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.774195 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -209.753 Base-Backbone interact. energy: 1.064 local terms energy: -231.810089 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 510 Temperature: 1.350000 Total energy: -697.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420655 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -208.133 Base-Backbone interact. energy: -0.781 local terms energy: -228.829467 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 511 Temperature: 0.900000 Total energy: -1269.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.531042 (E_RNA) where: Base-Base interactions energy: -872.189 where: short stacking energy: -371.936 Base-Backbone interact. energy: -1.829 local terms energy: -396.513629 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -79.882 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -116.096 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 511 Temperature: 0.950000 Total energy: -1241.477765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.477765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.115036 (E_RNA) where: Base-Base interactions energy: -853.013 where: short stacking energy: -372.031 Base-Backbone interact. energy: -1.678 local terms energy: -387.424110 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -117.846 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 511 Temperature: 1.000000 Total energy: -1100.157868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.157868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.914663 (E_RNA) where: Base-Base interactions energy: -725.084 where: short stacking energy: -319.377 Base-Backbone interact. energy: -0.857 local terms energy: -374.973773 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -77.974 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 511 Temperature: 1.050000 Total energy: -1046.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.102081 (E_RNA) where: Base-Base interactions energy: -705.061 where: short stacking energy: -298.212 Base-Backbone interact. energy: -1.177 local terms energy: -340.864690 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -92.223 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 511 Temperature: 1.100000 Total energy: -1027.408173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.408173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.993483 (E_RNA) where: Base-Base interactions energy: -704.273 where: short stacking energy: -285.296 Base-Backbone interact. energy: -0.750 local terms energy: -322.970832 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 511 Temperature: 1.150000 Total energy: -964.744974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.744974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.231091 (E_RNA) where: Base-Base interactions energy: -638.570 where: short stacking energy: -297.209 Base-Backbone interact. energy: -0.780 local terms energy: -326.881126 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -86.325 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 511 Temperature: 1.200000 Total energy: -874.341206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.341206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.008876 (E_RNA) where: Base-Base interactions energy: -586.378 where: short stacking energy: -269.583 Base-Backbone interact. energy: 2.375 local terms energy: -291.005891 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 511 Temperature: 1.250000 Total energy: -809.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.080904 (E_RNA) where: Base-Base interactions energy: -554.674 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.274 local terms energy: -255.132675 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 511 Temperature: 1.300000 Total energy: -709.581431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.581431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.630509 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -194.251 Base-Backbone interact. energy: 4.583 local terms energy: -278.679072 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 511 Temperature: 1.350000 Total energy: -708.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.404362 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -194.896 Base-Backbone interact. energy: 1.929 local terms energy: -258.926271 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 512 Temperature: 0.900000 Total energy: -1280.017115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.017115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.715382 (E_RNA) where: Base-Base interactions energy: -881.271 where: short stacking energy: -396.605 Base-Backbone interact. energy: -2.953 local terms energy: -396.491374 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -76.479 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -119.876 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 512 Temperature: 0.950000 Total energy: -1233.395778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.395778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.119659 (E_RNA) where: Base-Base interactions energy: -840.212 where: short stacking energy: -366.827 Base-Backbone interact. energy: -0.158 local terms energy: -393.750094 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -117.143 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 512 Temperature: 1.000000 Total energy: -1108.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.103583 (E_RNA) where: Base-Base interactions energy: -746.911 where: short stacking energy: -324.502 Base-Backbone interact. energy: -1.268 local terms energy: -360.924979 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 512 Temperature: 1.050000 Total energy: -1063.703425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.703425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.028852 (E_RNA) where: Base-Base interactions energy: -705.462 where: short stacking energy: -317.958 Base-Backbone interact. energy: -2.545 local terms energy: -356.021294 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 512 Temperature: 1.100000 Total energy: -1035.998067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.998067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.323359 (E_RNA) where: Base-Base interactions energy: -701.019 where: short stacking energy: -300.330 Base-Backbone interact. energy: -3.599 local terms energy: -331.705061 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -66.282 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -89.908 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 512 Temperature: 1.150000 Total energy: -951.498587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.498587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.482427 (E_RNA) where: Base-Base interactions energy: -628.785 where: short stacking energy: -287.553 Base-Backbone interact. energy: -0.375 local terms energy: -326.322599 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -75.408 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 512 Temperature: 1.200000 Total energy: -848.914943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.832459 (E_RNA) where: Base-Base interactions energy: -572.777 where: short stacking energy: -254.539 Base-Backbone interact. energy: -0.406 local terms energy: -276.649003 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 512 Temperature: 1.250000 Total energy: -827.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.106725 (E_RNA) where: Base-Base interactions energy: -541.797 where: short stacking energy: -241.755 Base-Backbone interact. energy: -0.006 local terms energy: -286.303842 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 512 Temperature: 1.300000 Total energy: -690.365781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.365781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.943679 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -185.377 Base-Backbone interact. energy: 3.218 local terms energy: -262.187454 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -72.035 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 512 Temperature: 1.350000 Total energy: -662.019849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.019849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.106963 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.461 local terms energy: -241.060056 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 513 Temperature: 0.900000 Total energy: -1277.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.671710 (E_RNA) where: Base-Base interactions energy: -880.859 where: short stacking energy: -375.823 Base-Backbone interact. energy: -0.727 local terms energy: -396.085284 where: bonds (distance) C4'-P energy: -69.069 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -80.378 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -120.747 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 513 Temperature: 0.950000 Total energy: -1215.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.456484 (E_RNA) where: Base-Base interactions energy: -851.260 where: short stacking energy: -353.945 Base-Backbone interact. energy: -2.896 local terms energy: -361.299839 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -111.226 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 513 Temperature: 1.000000 Total energy: -1115.945973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.945973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.701979 (E_RNA) where: Base-Base interactions energy: -749.530 where: short stacking energy: -334.120 Base-Backbone interact. energy: -1.220 local terms energy: -365.951696 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 513 Temperature: 1.050000 Total energy: -1057.195277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.195277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.624213 (E_RNA) where: Base-Base interactions energy: -690.839 where: short stacking energy: -311.473 Base-Backbone interact. energy: -0.756 local terms energy: -366.029277 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -94.141 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 513 Temperature: 1.100000 Total energy: -1045.633433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.453426 (E_RNA) where: Base-Base interactions energy: -719.619 where: short stacking energy: -316.686 Base-Backbone interact. energy: -0.219 local terms energy: -326.616141 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -95.178 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 513 Temperature: 1.150000 Total energy: -958.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.391471 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -291.773 Base-Backbone interact. energy: -0.750 local terms energy: -330.762181 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -76.250 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 513 Temperature: 1.200000 Total energy: -840.805787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.805787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.470468 (E_RNA) where: Base-Base interactions energy: -555.402 where: short stacking energy: -224.563 Base-Backbone interact. energy: 1.958 local terms energy: -288.026726 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 513 Temperature: 1.250000 Total energy: -830.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.362279 (E_RNA) where: Base-Base interactions energy: -542.553 where: short stacking energy: -240.021 Base-Backbone interact. energy: -0.909 local terms energy: -287.901031 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 513 Temperature: 1.300000 Total energy: -695.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.065717 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -203.379 Base-Backbone interact. energy: -0.765 local terms energy: -270.406722 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 513 Temperature: 1.350000 Total energy: -667.386616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.425844 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -189.382 Base-Backbone interact. energy: -1.605 local terms energy: -248.282909 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 514 Temperature: 0.900000 Total energy: -1269.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.497555 (E_RNA) where: Base-Base interactions energy: -869.933 where: short stacking energy: -382.005 Base-Backbone interact. energy: -0.700 local terms energy: -398.864972 where: bonds (distance) C4'-P energy: -76.931 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -86.077 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -117.944 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 514 Temperature: 0.950000 Total energy: -1210.670761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.670761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.081819 (E_RNA) where: Base-Base interactions energy: -838.830 where: short stacking energy: -371.792 Base-Backbone interact. energy: -1.156 local terms energy: -371.095856 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -80.049 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -116.053 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 514 Temperature: 1.000000 Total energy: -1140.222585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.222585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.028227 (E_RNA) where: Base-Base interactions energy: -775.926 where: short stacking energy: -328.406 Base-Backbone interact. energy: -0.770 local terms energy: -364.331798 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -102.345 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 514 Temperature: 1.050000 Total energy: -1043.766495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.766495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.445956 (E_RNA) where: Base-Base interactions energy: -704.382 where: short stacking energy: -305.911 Base-Backbone interact. energy: 2.795 local terms energy: -342.858878 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -52.275 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 514 Temperature: 1.100000 Total energy: -1033.360473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.525008 (E_RNA) where: Base-Base interactions energy: -687.780 where: short stacking energy: -300.204 Base-Backbone interact. energy: -0.466 local terms energy: -346.278814 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -92.442 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 514 Temperature: 1.150000 Total energy: -988.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.523644 (E_RNA) where: Base-Base interactions energy: -663.985 where: short stacking energy: -289.254 Base-Backbone interact. energy: 0.723 local terms energy: -325.262146 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -94.495 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 514 Temperature: 1.200000 Total energy: -838.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.467197 (E_RNA) where: Base-Base interactions energy: -569.451 where: short stacking energy: -234.818 Base-Backbone interact. energy: -0.389 local terms energy: -269.627661 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 514 Temperature: 1.250000 Total energy: -810.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.617592 (E_RNA) where: Base-Base interactions energy: -529.818 where: short stacking energy: -218.307 Base-Backbone interact. energy: -2.048 local terms energy: -278.752115 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 514 Temperature: 1.300000 Total energy: -703.686089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.686089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.808149 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -205.157 Base-Backbone interact. energy: -2.139 local terms energy: -257.219814 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 514 Temperature: 1.350000 Total energy: -678.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.904665 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.357 local terms energy: -266.957319 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 515 Temperature: 0.900000 Total energy: -1261.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.709233 (E_RNA) where: Base-Base interactions energy: -864.065 where: short stacking energy: -372.873 Base-Backbone interact. energy: -1.667 local terms energy: -395.977017 where: bonds (distance) C4'-P energy: -73.802 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -113.393 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 515 Temperature: 0.950000 Total energy: -1201.951440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.951440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.679780 (E_RNA) where: Base-Base interactions energy: -835.151 where: short stacking energy: -357.767 Base-Backbone interact. energy: 1.217 local terms energy: -368.744943 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -78.260 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -107.524 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 515 Temperature: 1.000000 Total energy: -1149.713228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.713228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.268320 (E_RNA) where: Base-Base interactions energy: -788.933 where: short stacking energy: -332.584 Base-Backbone interact. energy: -0.593 local terms energy: -360.742505 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -80.868 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -104.386 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 515 Temperature: 1.050000 Total energy: -1077.283652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.283652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.710567 (E_RNA) where: Base-Base interactions energy: -739.976 where: short stacking energy: -311.238 Base-Backbone interact. energy: 0.093 local terms energy: -337.827453 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 515 Temperature: 1.100000 Total energy: -1016.918288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.043855 (E_RNA) where: Base-Base interactions energy: -684.922 where: short stacking energy: -294.411 Base-Backbone interact. energy: -2.560 local terms energy: -330.561930 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -90.794 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 515 Temperature: 1.150000 Total energy: -979.865355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.865355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.398913 (E_RNA) where: Base-Base interactions energy: -653.253 where: short stacking energy: -293.442 Base-Backbone interact. energy: -0.567 local terms energy: -327.579363 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 515 Temperature: 1.200000 Total energy: -825.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.132698 (E_RNA) where: Base-Base interactions energy: -556.337 where: short stacking energy: -236.199 Base-Backbone interact. energy: -1.793 local terms energy: -269.003180 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 515 Temperature: 1.250000 Total energy: -819.947910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.947910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.372684 (E_RNA) where: Base-Base interactions energy: -513.110 where: short stacking energy: -222.985 Base-Backbone interact. energy: 6.069 local terms energy: -313.331355 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 515 Temperature: 1.300000 Total energy: -691.125294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.125294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.961780 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -199.028 Base-Backbone interact. energy: -2.217 local terms energy: -255.882224 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 515 Temperature: 1.350000 Total energy: -711.950101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120007 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -194.981 Base-Backbone interact. energy: 1.756 local terms energy: -265.570530 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 516 Temperature: 0.900000 Total energy: -1277.346613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.346613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.105009 (E_RNA) where: Base-Base interactions energy: -876.311 where: short stacking energy: -369.822 Base-Backbone interact. energy: -1.099 local terms energy: -400.695554 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -83.568 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -123.305 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 516 Temperature: 0.950000 Total energy: -1236.925436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.925436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.240732 (E_RNA) where: Base-Base interactions energy: -854.752 where: short stacking energy: -377.341 Base-Backbone interact. energy: -0.438 local terms energy: -382.050814 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -118.412 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 516 Temperature: 1.000000 Total energy: -1081.215625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.215625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.667664 (E_RNA) where: Base-Base interactions energy: -718.830 where: short stacking energy: -316.393 Base-Backbone interact. energy: -0.252 local terms energy: -362.584755 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -100.388 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 516 Temperature: 1.050000 Total energy: -1131.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.890061 (E_RNA) where: Base-Base interactions energy: -795.266 where: short stacking energy: -337.681 Base-Backbone interact. energy: -0.656 local terms energy: -335.967570 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -71.598 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -101.024 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 516 Temperature: 1.100000 Total energy: -1024.628558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.628558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.661752 (E_RNA) where: Base-Base interactions energy: -698.806 where: short stacking energy: -296.725 Base-Backbone interact. energy: -1.633 local terms energy: -325.221776 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -97.691 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 516 Temperature: 1.150000 Total energy: -967.671248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.671248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.089500 (E_RNA) where: Base-Base interactions energy: -655.918 where: short stacking energy: -283.067 Base-Backbone interact. energy: -1.306 local terms energy: -310.865036 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -80.406 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 516 Temperature: 1.200000 Total energy: -827.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.217124 (E_RNA) where: Base-Base interactions energy: -536.796 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.826 local terms energy: -291.594474 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 516 Temperature: 1.250000 Total energy: -790.395483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.395483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.930491 (E_RNA) where: Base-Base interactions energy: -506.676 where: short stacking energy: -211.895 Base-Backbone interact. energy: -1.314 local terms energy: -282.940396 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 516 Temperature: 1.300000 Total energy: -685.707942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.707942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.410202 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.895 local terms energy: -239.506556 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 516 Temperature: 1.350000 Total energy: -695.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.804033 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -194.992 Base-Backbone interact. energy: 1.682 local terms energy: -251.720866 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 517 Temperature: 0.900000 Total energy: -1258.872892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.872892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.184729 (E_RNA) where: Base-Base interactions energy: -870.802 where: short stacking energy: -367.923 Base-Backbone interact. energy: -0.760 local terms energy: -387.622747 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -114.143 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 517 Temperature: 0.950000 Total energy: -1225.310308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.310308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.912222 (E_RNA) where: Base-Base interactions energy: -853.398 where: short stacking energy: -360.301 Base-Backbone interact. energy: 1.362 local terms energy: -373.876269 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -107.745 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 517 Temperature: 1.000000 Total energy: -1082.149717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.149717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.640765 (E_RNA) where: Base-Base interactions energy: -731.119 where: short stacking energy: -302.958 Base-Backbone interact. energy: -1.009 local terms energy: -350.513652 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -73.979 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 517 Temperature: 1.050000 Total energy: -1122.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.017311 (E_RNA) where: Base-Base interactions energy: -765.370 where: short stacking energy: -347.293 Base-Backbone interact. energy: -1.109 local terms energy: -356.538708 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -108.212 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 517 Temperature: 1.100000 Total energy: -1022.909822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.909822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.050930 (E_RNA) where: Base-Base interactions energy: -695.787 where: short stacking energy: -286.359 Base-Backbone interact. energy: -0.973 local terms energy: -326.291079 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -94.296 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 517 Temperature: 1.150000 Total energy: -931.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.442453 (E_RNA) where: Base-Base interactions energy: -623.211 where: short stacking energy: -264.804 Base-Backbone interact. energy: -1.083 local terms energy: -308.148793 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 517 Temperature: 1.200000 Total energy: -836.890560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.890560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.080246 (E_RNA) where: Base-Base interactions energy: -541.884 where: short stacking energy: -226.624 Base-Backbone interact. energy: -1.367 local terms energy: -294.829367 where: bonds (distance) C4'-P energy: -76.182 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 517 Temperature: 1.250000 Total energy: -812.920921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.920921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.674628 (E_RNA) where: Base-Base interactions energy: -533.426 where: short stacking energy: -230.045 Base-Backbone interact. energy: -0.100 local terms energy: -280.148297 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 517 Temperature: 1.300000 Total energy: -707.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262009 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.921 local terms energy: -274.037887 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 517 Temperature: 1.350000 Total energy: -660.003700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.003700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553194 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.908 local terms energy: -246.114413 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 518 Temperature: 0.900000 Total energy: -1253.270081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.270081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.442946 (E_RNA) where: Base-Base interactions energy: -865.179 where: short stacking energy: -367.453 Base-Backbone interact. energy: -0.657 local terms energy: -387.606755 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -115.238 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 518 Temperature: 0.950000 Total energy: -1228.639055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.639055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.155394 (E_RNA) where: Base-Base interactions energy: -851.145 where: short stacking energy: -368.423 Base-Backbone interact. energy: -0.888 local terms energy: -377.121889 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -83.044 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -118.932 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 518 Temperature: 1.000000 Total energy: -1148.531303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.531303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.716131 (E_RNA) where: Base-Base interactions energy: -776.679 where: short stacking energy: -337.565 Base-Backbone interact. energy: -0.425 local terms energy: -371.611569 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -110.089 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 518 Temperature: 1.050000 Total energy: -1052.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.379910 (E_RNA) where: Base-Base interactions energy: -713.627 where: short stacking energy: -300.252 Base-Backbone interact. energy: 0.160 local terms energy: -339.912560 where: bonds (distance) C4'-P energy: -65.998 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -79.537 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 518 Temperature: 1.100000 Total energy: -1018.242003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.242003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.703488 (E_RNA) where: Base-Base interactions energy: -681.407 where: short stacking energy: -289.162 Base-Backbone interact. energy: -1.108 local terms energy: -336.188927 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 518 Temperature: 1.150000 Total energy: -989.317532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.317532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.826929 (E_RNA) where: Base-Base interactions energy: -669.903 where: short stacking energy: -306.017 Base-Backbone interact. energy: -0.673 local terms energy: -319.250208 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 518 Temperature: 1.200000 Total energy: -847.222413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.222413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.526103 (E_RNA) where: Base-Base interactions energy: -562.491 where: short stacking energy: -227.315 Base-Backbone interact. energy: -0.762 local terms energy: -284.273084 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 518 Temperature: 1.250000 Total energy: -835.214094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.214094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.224677 (E_RNA) where: Base-Base interactions energy: -540.973 where: short stacking energy: -242.786 Base-Backbone interact. energy: -2.074 local terms energy: -293.178321 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 518 Temperature: 1.300000 Total energy: -780.079877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.079877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.798050 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -231.173 Base-Backbone interact. energy: -0.380 local terms energy: -248.784728 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 518 Temperature: 1.350000 Total energy: -648.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.999464 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.761 local terms energy: -232.721578 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 519 Temperature: 0.900000 Total energy: -1257.344206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.344206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.405480 (E_RNA) where: Base-Base interactions energy: -865.586 where: short stacking energy: -364.194 Base-Backbone interact. energy: -0.722 local terms energy: -391.097293 where: bonds (distance) C4'-P energy: -74.487 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 519 Temperature: 0.950000 Total energy: -1226.665956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.665956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.015367 (E_RNA) where: Base-Base interactions energy: -852.623 where: short stacking energy: -373.769 Base-Backbone interact. energy: -0.317 local terms energy: -374.075519 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -122.372 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 519 Temperature: 1.000000 Total energy: -1136.284171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.284171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.715151 (E_RNA) where: Base-Base interactions energy: -771.599 where: short stacking energy: -342.993 Base-Backbone interact. energy: -0.090 local terms energy: -365.025319 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -81.317 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -111.636 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 519 Temperature: 1.050000 Total energy: -1092.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.220338 (E_RNA) where: Base-Base interactions energy: -729.199 where: short stacking energy: -325.579 Base-Backbone interact. energy: -0.574 local terms energy: -363.447450 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 519 Temperature: 1.100000 Total energy: -1028.878214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.878214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.160478 (E_RNA) where: Base-Base interactions energy: -703.954 where: short stacking energy: -298.909 Base-Backbone interact. energy: -0.553 local terms energy: -326.653172 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 519 Temperature: 1.150000 Total energy: -970.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.790252 (E_RNA) where: Base-Base interactions energy: -653.510 where: short stacking energy: -266.979 Base-Backbone interact. energy: 1.883 local terms energy: -320.163450 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -68.718 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 519 Temperature: 1.200000 Total energy: -847.451597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.451597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.416572 (E_RNA) where: Base-Base interactions energy: -559.284 where: short stacking energy: -257.993 Base-Backbone interact. energy: -0.340 local terms energy: -288.792476 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 519 Temperature: 1.250000 Total energy: -790.648334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.648334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.327624 (E_RNA) where: Base-Base interactions energy: -505.114 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.761 local terms energy: -285.452464 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 519 Temperature: 1.300000 Total energy: -784.856186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.856186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.423699 (E_RNA) where: Base-Base interactions energy: -516.258 where: short stacking energy: -210.099 Base-Backbone interact. energy: -1.773 local terms energy: -268.392868 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 519 Temperature: 1.350000 Total energy: -637.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.621257 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -189.995 Base-Backbone interact. energy: -1.222 local terms energy: -231.074827 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 520 Temperature: 0.900000 Total energy: -1248.147436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.147436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.260056 (E_RNA) where: Base-Base interactions energy: -863.097 where: short stacking energy: -368.757 Base-Backbone interact. energy: -0.912 local terms energy: -384.250645 where: bonds (distance) C4'-P energy: -74.421 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -119.612 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 520 Temperature: 0.950000 Total energy: -1201.534615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.534615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.439007 (E_RNA) where: Base-Base interactions energy: -838.538 where: short stacking energy: -356.292 Base-Backbone interact. energy: 1.030 local terms energy: -364.930553 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -106.767 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 520 Temperature: 1.000000 Total energy: -1150.103584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.103584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.413612 (E_RNA) where: Base-Base interactions energy: -784.860 where: short stacking energy: -329.225 Base-Backbone interact. energy: -0.632 local terms energy: -364.920817 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -80.308 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -107.621 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 520 Temperature: 1.050000 Total energy: -1081.014624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.014624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.349622 (E_RNA) where: Base-Base interactions energy: -722.527 where: short stacking energy: -310.667 Base-Backbone interact. energy: -2.158 local terms energy: -356.664777 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -96.845 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 520 Temperature: 1.100000 Total energy: -1043.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.314129 (E_RNA) where: Base-Base interactions energy: -703.731 where: short stacking energy: -318.032 Base-Backbone interact. energy: 0.791 local terms energy: -341.374100 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 520 Temperature: 1.150000 Total energy: -964.904506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.904506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.093582 (E_RNA) where: Base-Base interactions energy: -642.281 where: short stacking energy: -287.537 Base-Backbone interact. energy: -3.539 local terms energy: -320.273861 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 520 Temperature: 1.200000 Total energy: -845.101587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.101587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.170810 (E_RNA) where: Base-Base interactions energy: -550.326 where: short stacking energy: -242.049 Base-Backbone interact. energy: -1.187 local terms energy: -294.657413 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 520 Temperature: 1.250000 Total energy: -810.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.473173 (E_RNA) where: Base-Base interactions energy: -520.035 where: short stacking energy: -219.937 Base-Backbone interact. energy: -1.621 local terms energy: -289.817416 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 520 Temperature: 1.300000 Total energy: -780.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.191454 (E_RNA) where: Base-Base interactions energy: -515.393 where: short stacking energy: -219.719 Base-Backbone interact. energy: -1.668 local terms energy: -264.131099 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 520 Temperature: 1.350000 Total energy: -709.898479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.898479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.935998 (E_RNA) where: Base-Base interactions energy: -481.072 where: short stacking energy: -212.449 Base-Backbone interact. energy: -0.603 local terms energy: -229.261057 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 521 Temperature: 0.900000 Total energy: -1244.012021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.012021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.433886 (E_RNA) where: Base-Base interactions energy: -861.700 where: short stacking energy: -363.593 Base-Backbone interact. energy: -0.856 local terms energy: -381.877122 where: bonds (distance) C4'-P energy: -68.912 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -114.846 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 521 Temperature: 0.950000 Total energy: -1164.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.271641 (E_RNA) where: Base-Base interactions energy: -785.521 where: short stacking energy: -340.362 Base-Backbone interact. energy: -1.017 local terms energy: -377.733998 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -107.419 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 521 Temperature: 1.000000 Total energy: -1202.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.336906 (E_RNA) where: Base-Base interactions energy: -834.420 where: short stacking energy: -350.256 Base-Backbone interact. energy: -1.148 local terms energy: -367.769200 where: bonds (distance) C4'-P energy: -67.772 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -111.864 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 521 Temperature: 1.050000 Total energy: -1070.277070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.277070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.606757 (E_RNA) where: Base-Base interactions energy: -728.688 where: short stacking energy: -306.238 Base-Backbone interact. energy: -0.946 local terms energy: -340.972856 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -90.937 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 521 Temperature: 1.100000 Total energy: -1018.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.655234 (E_RNA) where: Base-Base interactions energy: -701.247 where: short stacking energy: -289.643 Base-Backbone interact. energy: -0.486 local terms energy: -317.922536 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 521 Temperature: 1.150000 Total energy: -995.566669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.566669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.487614 (E_RNA) where: Base-Base interactions energy: -649.362 where: short stacking energy: -299.963 Base-Backbone interact. energy: -0.509 local terms energy: -346.616710 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 521 Temperature: 1.200000 Total energy: -842.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.033878 (E_RNA) where: Base-Base interactions energy: -550.378 where: short stacking energy: -229.344 Base-Backbone interact. energy: -0.295 local terms energy: -293.360887 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 521 Temperature: 1.250000 Total energy: -832.480732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.480732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.742412 (E_RNA) where: Base-Base interactions energy: -522.595 where: short stacking energy: -233.735 Base-Backbone interact. energy: -0.151 local terms energy: -310.996619 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 521 Temperature: 1.300000 Total energy: -812.219262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.219262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.984549 (E_RNA) where: Base-Base interactions energy: -516.093 where: short stacking energy: -219.345 Base-Backbone interact. energy: -0.942 local terms energy: -296.949194 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -73.464 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 521 Temperature: 1.350000 Total energy: -672.830877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.830877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.125093 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -185.932 Base-Backbone interact. energy: -1.127 local terms energy: -240.644785 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 522 Temperature: 0.900000 Total energy: -1269.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.604811 (E_RNA) where: Base-Base interactions energy: -871.520 where: short stacking energy: -379.998 Base-Backbone interact. energy: -0.861 local terms energy: -398.223458 where: bonds (distance) C4'-P energy: -72.527 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -121.124 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 522 Temperature: 0.950000 Total energy: -1174.530447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.530447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.027572 (E_RNA) where: Base-Base interactions energy: -794.756 where: short stacking energy: -360.243 Base-Backbone interact. energy: -1.197 local terms energy: -379.074574 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -117.402 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 522 Temperature: 1.000000 Total energy: -1173.442087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.442087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.649344 (E_RNA) where: Base-Base interactions energy: -815.562 where: short stacking energy: -333.709 Base-Backbone interact. energy: -0.370 local terms energy: -357.717822 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 522 Temperature: 1.050000 Total energy: -1095.676226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.676226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.308486 (E_RNA) where: Base-Base interactions energy: -757.797 where: short stacking energy: -316.454 Base-Backbone interact. energy: 0.043 local terms energy: -338.554311 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 522 Temperature: 1.100000 Total energy: -1002.704282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.704282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.650410 (E_RNA) where: Base-Base interactions energy: -682.404 where: short stacking energy: -303.951 Base-Backbone interact. energy: -1.469 local terms energy: -319.777421 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -85.880 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 522 Temperature: 1.150000 Total energy: -1009.853267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.853267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.306318 (E_RNA) where: Base-Base interactions energy: -692.250 where: short stacking energy: -290.533 Base-Backbone interact. energy: -0.355 local terms energy: -318.701781 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -84.539 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 522 Temperature: 1.200000 Total energy: -832.871109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.871109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.778713 (E_RNA) where: Base-Base interactions energy: -545.364 where: short stacking energy: -225.487 Base-Backbone interact. energy: -1.403 local terms energy: -287.011324 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 522 Temperature: 1.250000 Total energy: -814.825551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.916034 (E_RNA) where: Base-Base interactions energy: -524.034 where: short stacking energy: -228.181 Base-Backbone interact. energy: -0.507 local terms energy: -291.375706 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 522 Temperature: 1.300000 Total energy: -804.129455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.129455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.722039 (E_RNA) where: Base-Base interactions energy: -570.063 where: short stacking energy: -231.905 Base-Backbone interact. energy: -1.889 local terms energy: -234.770488 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 522 Temperature: 1.350000 Total energy: -661.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.487826 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -197.717 Base-Backbone interact. energy: -0.126 local terms energy: -225.860717 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 523 Temperature: 0.900000 Total energy: -1258.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.663142 (E_RNA) where: Base-Base interactions energy: -856.433 where: short stacking energy: -369.835 Base-Backbone interact. energy: -0.687 local terms energy: -401.542378 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -114.965 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 523 Temperature: 0.950000 Total energy: -1190.878647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.878647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.789141 (E_RNA) where: Base-Base interactions energy: -817.103 where: short stacking energy: -351.394 Base-Backbone interact. energy: -1.216 local terms energy: -373.469915 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -110.536 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 523 Temperature: 1.000000 Total energy: -1141.208904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.208904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.610372 (E_RNA) where: Base-Base interactions energy: -775.836 where: short stacking energy: -339.885 Base-Backbone interact. energy: 0.590 local terms energy: -366.364989 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -109.822 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 523 Temperature: 1.050000 Total energy: -1037.765505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.765505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.946554 (E_RNA) where: Base-Base interactions energy: -693.592 where: short stacking energy: -301.342 Base-Backbone interact. energy: -0.797 local terms energy: -343.557026 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 523 Temperature: 1.100000 Total energy: -1056.120180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.120180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.824159 (E_RNA) where: Base-Base interactions energy: -703.591 where: short stacking energy: -314.952 Base-Backbone interact. energy: -1.536 local terms energy: -351.697269 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -100.735 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 523 Temperature: 1.150000 Total energy: -998.235370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.235370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.675504 (E_RNA) where: Base-Base interactions energy: -682.302 where: short stacking energy: -296.516 Base-Backbone interact. energy: 1.002 local terms energy: -318.375052 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 523 Temperature: 1.200000 Total energy: -843.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.904766 (E_RNA) where: Base-Base interactions energy: -535.936 where: short stacking energy: -241.421 Base-Backbone interact. energy: -0.656 local terms energy: -307.311959 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 523 Temperature: 1.250000 Total energy: -798.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.610174 (E_RNA) where: Base-Base interactions energy: -518.683 where: short stacking energy: -228.133 Base-Backbone interact. energy: 4.904 local terms energy: -284.830734 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 523 Temperature: 1.300000 Total energy: -756.611478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.298129 (E_RNA) where: Base-Base interactions energy: -501.804 where: short stacking energy: -212.325 Base-Backbone interact. energy: -1.157 local terms energy: -254.337258 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 523 Temperature: 1.350000 Total energy: -682.721826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.721826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.475022 (E_RNA) where: Base-Base interactions energy: -451.822 where: short stacking energy: -193.102 Base-Backbone interact. energy: 0.651 local terms energy: -232.304156 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 524 Temperature: 0.900000 Total energy: -1254.721755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.721755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.944898 (E_RNA) where: Base-Base interactions energy: -862.369 where: short stacking energy: -361.265 Base-Backbone interact. energy: -0.490 local terms energy: -392.086268 where: bonds (distance) C4'-P energy: -82.253 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -115.908 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 524 Temperature: 0.950000 Total energy: -1210.018751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.018751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.271365 (E_RNA) where: Base-Base interactions energy: -823.267 where: short stacking energy: -363.928 Base-Backbone interact. energy: -0.553 local terms energy: -387.450901 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -111.391 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 524 Temperature: 1.000000 Total energy: -1138.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.136009 (E_RNA) where: Base-Base interactions energy: -776.721 where: short stacking energy: -346.821 Base-Backbone interact. energy: -2.178 local terms energy: -360.236781 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -64.550 flat angles C4'-P-C4' energy: -73.036 flat angles P-C4'-P energy: -58.384 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 524 Temperature: 1.050000 Total energy: -1041.232791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.232791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.702806 (E_RNA) where: Base-Base interactions energy: -693.781 where: short stacking energy: -301.998 Base-Backbone interact. energy: -0.761 local terms energy: -347.160436 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -87.410 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 524 Temperature: 1.100000 Total energy: -1048.032964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.032964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.978424 (E_RNA) where: Base-Base interactions energy: -726.828 where: short stacking energy: -305.249 Base-Backbone interact. energy: -0.135 local terms energy: -322.015428 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 524 Temperature: 1.150000 Total energy: -1002.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.658988 (E_RNA) where: Base-Base interactions energy: -663.996 where: short stacking energy: -289.061 Base-Backbone interact. energy: -0.421 local terms energy: -338.242262 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -94.712 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 524 Temperature: 1.200000 Total energy: -852.049303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.049303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.792822 (E_RNA) where: Base-Base interactions energy: -567.785 where: short stacking energy: -244.319 Base-Backbone interact. energy: 2.393 local terms energy: -287.400696 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 524 Temperature: 1.250000 Total energy: -823.480610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.480610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.455576 (E_RNA) where: Base-Base interactions energy: -529.309 where: short stacking energy: -238.352 Base-Backbone interact. energy: 0.595 local terms energy: -295.741225 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 524 Temperature: 1.300000 Total energy: -775.200988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.200988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.370570 (E_RNA) where: Base-Base interactions energy: -500.976 where: short stacking energy: -194.783 Base-Backbone interact. energy: -1.733 local terms energy: -273.660691 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 524 Temperature: 1.350000 Total energy: -681.543676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.543676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.830099 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -196.237 Base-Backbone interact. energy: -2.298 local terms energy: -249.975890 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 525 Temperature: 0.900000 Total energy: -1250.748115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.748115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.958970 (E_RNA) where: Base-Base interactions energy: -866.700 where: short stacking energy: -367.008 Base-Backbone interact. energy: -2.781 local terms energy: -381.477925 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -109.970 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 525 Temperature: 0.950000 Total energy: -1208.476333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.476333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.896126 (E_RNA) where: Base-Base interactions energy: -843.121 where: short stacking energy: -354.074 Base-Backbone interact. energy: -0.506 local terms energy: -365.268883 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -111.135 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 525 Temperature: 1.000000 Total energy: -1127.189853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.189853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.956056 (E_RNA) where: Base-Base interactions energy: -757.283 where: short stacking energy: -324.658 Base-Backbone interact. energy: -0.270 local terms energy: -370.402800 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -85.024 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -99.532 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 525 Temperature: 1.050000 Total energy: -1048.227481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.227481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.786710 (E_RNA) where: Base-Base interactions energy: -723.418 where: short stacking energy: -300.233 Base-Backbone interact. energy: 3.526 local terms energy: -329.894785 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 525 Temperature: 1.100000 Total energy: -1028.302019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.302019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.226209 (E_RNA) where: Base-Base interactions energy: -714.439 where: short stacking energy: -288.601 Base-Backbone interact. energy: 3.782 local terms energy: -319.568993 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -85.589 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 525 Temperature: 1.150000 Total energy: -997.822273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.280698 (E_RNA) where: Base-Base interactions energy: -664.615 where: short stacking energy: -285.961 Base-Backbone interact. energy: -0.341 local terms energy: -334.324838 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -68.872 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 525 Temperature: 1.200000 Total energy: -828.969232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.969232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.481086 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -231.746 Base-Backbone interact. energy: -1.802 local terms energy: -281.724240 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 525 Temperature: 1.250000 Total energy: -785.861613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.861613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.897941 (E_RNA) where: Base-Base interactions energy: -509.626 where: short stacking energy: -212.640 Base-Backbone interact. energy: 0.824 local terms energy: -278.095585 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 525 Temperature: 1.300000 Total energy: -781.675604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.675604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.216183 (E_RNA) where: Base-Base interactions energy: -512.575 where: short stacking energy: -231.538 Base-Backbone interact. energy: 0.822 local terms energy: -270.462788 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 525 Temperature: 1.350000 Total energy: -679.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.412972 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -188.041 Base-Backbone interact. energy: -2.249 local terms energy: -238.978710 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 526 Temperature: 0.900000 Total energy: -1263.852802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.852802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.129403 (E_RNA) where: Base-Base interactions energy: -864.958 where: short stacking energy: -377.306 Base-Backbone interact. energy: -0.517 local terms energy: -398.653935 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -116.573 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 526 Temperature: 0.950000 Total energy: -1221.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.103796 (E_RNA) where: Base-Base interactions energy: -837.984 where: short stacking energy: -364.319 Base-Backbone interact. energy: -1.655 local terms energy: -382.464684 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -114.200 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 526 Temperature: 1.000000 Total energy: -1137.999886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.999886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.433759 (E_RNA) where: Base-Base interactions energy: -779.602 where: short stacking energy: -349.053 Base-Backbone interact. energy: -1.993 local terms energy: -356.839263 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 526 Temperature: 1.050000 Total energy: -1057.348726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.348726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.890560 (E_RNA) where: Base-Base interactions energy: -727.830 where: short stacking energy: -315.431 Base-Backbone interact. energy: -0.151 local terms energy: -329.910102 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 526 Temperature: 1.100000 Total energy: -1031.462595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.462595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.082435 (E_RNA) where: Base-Base interactions energy: -670.606 where: short stacking energy: -294.947 Base-Backbone interact. energy: -1.143 local terms energy: -360.333336 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 526 Temperature: 1.150000 Total energy: -973.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.451861 (E_RNA) where: Base-Base interactions energy: -675.115 where: short stacking energy: -285.917 Base-Backbone interact. energy: -1.305 local terms energy: -298.031864 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 526 Temperature: 1.200000 Total energy: -809.488252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.488252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.961364 (E_RNA) where: Base-Base interactions energy: -533.726 where: short stacking energy: -238.178 Base-Backbone interact. energy: -1.338 local terms energy: -274.897672 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 526 Temperature: 1.250000 Total energy: -770.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.869674 (E_RNA) where: Base-Base interactions energy: -516.397 where: short stacking energy: -222.486 Base-Backbone interact. energy: 2.912 local terms energy: -258.384401 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 526 Temperature: 1.300000 Total energy: -794.239106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.239106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.639288 (E_RNA) where: Base-Base interactions energy: -494.413 where: short stacking energy: -216.471 Base-Backbone interact. energy: 0.051 local terms energy: -300.276646 where: bonds (distance) C4'-P energy: -67.866 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 526 Temperature: 1.350000 Total energy: -652.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.475908 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -192.628 Base-Backbone interact. energy: 3.231 local terms energy: -230.286074 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 527 Temperature: 0.900000 Total energy: -1282.420921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.420921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.911788 (E_RNA) where: Base-Base interactions energy: -895.975 where: short stacking energy: -380.043 Base-Backbone interact. energy: 0.091 local terms energy: -387.027912 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -121.923 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 527 Temperature: 0.950000 Total energy: -1219.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.983979 (E_RNA) where: Base-Base interactions energy: -837.587 where: short stacking energy: -367.845 Base-Backbone interact. energy: -0.691 local terms energy: -381.705679 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 527 Temperature: 1.000000 Total energy: -1110.220493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.220493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.508404 (E_RNA) where: Base-Base interactions energy: -739.781 where: short stacking energy: -306.241 Base-Backbone interact. energy: -2.321 local terms energy: -368.406117 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -77.281 flat angles C4'-P-C4' energy: -74.289 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -108.708 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 527 Temperature: 1.050000 Total energy: -1040.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.574443 (E_RNA) where: Base-Base interactions energy: -701.920 where: short stacking energy: -287.114 Base-Backbone interact. energy: -0.697 local terms energy: -338.957216 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -91.066 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 527 Temperature: 1.100000 Total energy: -1037.785836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.785836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.475564 (E_RNA) where: Base-Base interactions energy: -700.173 where: short stacking energy: -320.292 Base-Backbone interact. energy: -0.191 local terms energy: -339.111669 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 527 Temperature: 1.150000 Total energy: -1027.030106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.030106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.881122 (E_RNA) where: Base-Base interactions energy: -681.140 where: short stacking energy: -289.451 Base-Backbone interact. energy: -2.126 local terms energy: -344.614219 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -95.678 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 527 Temperature: 1.200000 Total energy: -812.433639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.912551 (E_RNA) where: Base-Base interactions energy: -528.541 where: short stacking energy: -209.634 Base-Backbone interact. energy: -2.540 local terms energy: -281.830765 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 527 Temperature: 1.250000 Total energy: -759.575650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.575650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.141184 (E_RNA) where: Base-Base interactions energy: -496.151 where: short stacking energy: -210.512 Base-Backbone interact. energy: 2.685 local terms energy: -268.675152 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 527 Temperature: 1.300000 Total energy: -799.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.626423 (E_RNA) where: Base-Base interactions energy: -527.130 where: short stacking energy: -225.274 Base-Backbone interact. energy: -1.356 local terms energy: -272.141189 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 527 Temperature: 1.350000 Total energy: -663.817294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.817294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.450943 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -201.047 Base-Backbone interact. energy: 1.460 local terms energy: -243.325067 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 528 Temperature: 0.900000 Total energy: -1272.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.679645 (E_RNA) where: Base-Base interactions energy: -872.352 where: short stacking energy: -387.426 Base-Backbone interact. energy: -0.819 local terms energy: -399.508003 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -81.017 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -117.766 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 528 Temperature: 0.950000 Total energy: -1194.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.224737 (E_RNA) where: Base-Base interactions energy: -812.519 where: short stacking energy: -332.168 Base-Backbone interact. energy: 1.171 local terms energy: -383.877047 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -72.514 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -102.636 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 528 Temperature: 1.000000 Total energy: -1109.682501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.059019 (E_RNA) where: Base-Base interactions energy: -762.733 where: short stacking energy: -324.209 Base-Backbone interact. energy: 0.015 local terms energy: -347.340917 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -98.425 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 528 Temperature: 1.050000 Total energy: -1081.546262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.546262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.686031 (E_RNA) where: Base-Base interactions energy: -729.129 where: short stacking energy: -311.267 Base-Backbone interact. energy: 0.996 local terms energy: -353.552351 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 528 Temperature: 1.100000 Total energy: -1044.048719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.048719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.753896 (E_RNA) where: Base-Base interactions energy: -724.370 where: short stacking energy: -312.047 Base-Backbone interact. energy: -2.357 local terms energy: -318.026342 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -89.862 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 528 Temperature: 1.150000 Total energy: -1019.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.785559 (E_RNA) where: Base-Base interactions energy: -687.145 where: short stacking energy: -301.590 Base-Backbone interact. energy: -0.456 local terms energy: -332.184002 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 528 Temperature: 1.200000 Total energy: -823.403985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.403985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.675086 (E_RNA) where: Base-Base interactions energy: -536.823 where: short stacking energy: -241.511 Base-Backbone interact. energy: -0.980 local terms energy: -286.872393 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 528 Temperature: 1.250000 Total energy: -786.042945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.042945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.722680 (E_RNA) where: Base-Base interactions energy: -529.678 where: short stacking energy: -229.443 Base-Backbone interact. energy: 2.774 local terms energy: -259.818570 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 528 Temperature: 1.300000 Total energy: -822.579559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.579559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.583641 (E_RNA) where: Base-Base interactions energy: -543.601 where: short stacking energy: -233.214 Base-Backbone interact. energy: -0.421 local terms energy: -279.562088 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 528 Temperature: 1.350000 Total energy: -679.751757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.751757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.790343 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -182.955 Base-Backbone interact. energy: -1.246 local terms energy: -238.636899 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 529 Temperature: 0.900000 Total energy: -1269.913069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.913069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.248934 (E_RNA) where: Base-Base interactions energy: -865.201 where: short stacking energy: -377.425 Base-Backbone interact. energy: -2.303 local terms energy: -402.745206 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -122.083 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 529 Temperature: 0.950000 Total energy: -1218.036180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.036180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.884443 (E_RNA) where: Base-Base interactions energy: -840.829 where: short stacking energy: -366.986 Base-Backbone interact. energy: 1.504 local terms energy: -379.558843 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -109.349 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 529 Temperature: 1.000000 Total energy: -1119.865957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.865957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.619734 (E_RNA) where: Base-Base interactions energy: -776.836 where: short stacking energy: -330.030 Base-Backbone interact. energy: -0.034 local terms energy: -343.749494 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -95.683 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 529 Temperature: 1.050000 Total energy: -1073.700479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.700479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.350076 (E_RNA) where: Base-Base interactions energy: -735.408 where: short stacking energy: -314.110 Base-Backbone interact. energy: -3.870 local terms energy: -335.071717 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -93.629 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 529 Temperature: 1.100000 Total energy: -1051.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.428451 (E_RNA) where: Base-Base interactions energy: -739.341 where: short stacking energy: -306.963 Base-Backbone interact. energy: 2.032 local terms energy: -314.119405 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 529 Temperature: 1.150000 Total energy: -962.455255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.455255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.559621 (E_RNA) where: Base-Base interactions energy: -654.550 where: short stacking energy: -283.862 Base-Backbone interact. energy: -2.498 local terms energy: -307.512013 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 529 Temperature: 1.200000 Total energy: -827.627089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.627089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.487991 (E_RNA) where: Base-Base interactions energy: -538.959 where: short stacking energy: -228.997 Base-Backbone interact. energy: -0.833 local terms energy: -288.695908 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 529 Temperature: 1.250000 Total energy: -823.585655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.585655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.777854 (E_RNA) where: Base-Base interactions energy: -548.539 where: short stacking energy: -231.709 Base-Backbone interact. energy: -1.101 local terms energy: -275.137818 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 529 Temperature: 1.300000 Total energy: -783.428214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.428214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.620516 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.819 local terms energy: -276.649407 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 529 Temperature: 1.350000 Total energy: -704.620106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.620106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.005956 (E_RNA) where: Base-Base interactions energy: -460.955 where: short stacking energy: -206.454 Base-Backbone interact. energy: 1.974 local terms energy: -246.025242 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 530 Temperature: 0.900000 Total energy: -1270.434241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.434241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.948723 (E_RNA) where: Base-Base interactions energy: -867.916 where: short stacking energy: -378.619 Base-Backbone interact. energy: 0.588 local terms energy: -403.621035 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -77.666 flat angles C4'-P-C4' energy: -85.764 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -119.543 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 530 Temperature: 0.950000 Total energy: -1228.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.001477 (E_RNA) where: Base-Base interactions energy: -842.840 where: short stacking energy: -371.644 Base-Backbone interact. energy: -0.188 local terms energy: -385.973712 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -83.510 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 530 Temperature: 1.000000 Total energy: -1096.025999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.025999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.576040 (E_RNA) where: Base-Base interactions energy: -744.294 where: short stacking energy: -329.729 Base-Backbone interact. energy: 0.245 local terms energy: -352.527551 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -101.530 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 530 Temperature: 1.050000 Total energy: -1074.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.609382 (E_RNA) where: Base-Base interactions energy: -729.694 where: short stacking energy: -309.956 Base-Backbone interact. energy: -0.356 local terms energy: -345.560280 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -74.511 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -94.291 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 530 Temperature: 1.100000 Total energy: -1066.666292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.666292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.930231 (E_RNA) where: Base-Base interactions energy: -740.474 where: short stacking energy: -318.616 Base-Backbone interact. energy: -0.808 local terms energy: -326.647740 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -89.016 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 530 Temperature: 1.150000 Total energy: -992.815411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.815411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.691204 (E_RNA) where: Base-Base interactions energy: -664.715 where: short stacking energy: -283.202 Base-Backbone interact. energy: -0.888 local terms energy: -328.088941 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 530 Temperature: 1.200000 Total energy: -879.851560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.851560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.349877 (E_RNA) where: Base-Base interactions energy: -581.929 where: short stacking energy: -242.316 Base-Backbone interact. energy: -2.030 local terms energy: -296.390071 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 530 Temperature: 1.250000 Total energy: -821.767849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.767849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.095272 (E_RNA) where: Base-Base interactions energy: -523.331 where: short stacking energy: -222.772 Base-Backbone interact. energy: -0.871 local terms energy: -298.892640 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 530 Temperature: 1.300000 Total energy: -797.851553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.851553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.240366 (E_RNA) where: Base-Base interactions energy: -525.016 where: short stacking energy: -224.789 Base-Backbone interact. energy: -0.773 local terms energy: -273.451913 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 530 Temperature: 1.350000 Total energy: -678.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.788776 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.153 local terms energy: -246.728788 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 531 Temperature: 0.900000 Total energy: -1288.507513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.830051 (E_RNA) where: Base-Base interactions energy: -890.014 where: short stacking energy: -395.920 Base-Backbone interact. energy: -0.655 local terms energy: -398.161069 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -74.231 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -117.028 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 531 Temperature: 0.950000 Total energy: -1216.725348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.725348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.517161 (E_RNA) where: Base-Base interactions energy: -856.160 where: short stacking energy: -369.230 Base-Backbone interact. energy: -1.049 local terms energy: -361.308390 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -73.147 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -110.537 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 531 Temperature: 1.000000 Total energy: -1066.439397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.439397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.555047 (E_RNA) where: Base-Base interactions energy: -732.590 where: short stacking energy: -315.501 Base-Backbone interact. energy: 2.484 local terms energy: -337.449158 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 531 Temperature: 1.050000 Total energy: -1112.078697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.078697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.273902 (E_RNA) where: Base-Base interactions energy: -750.710 where: short stacking energy: -320.440 Base-Backbone interact. energy: -2.392 local terms energy: -359.172365 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -80.550 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -93.634 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 531 Temperature: 1.100000 Total energy: -1068.940013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.940013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.109969 (E_RNA) where: Base-Base interactions energy: -737.097 where: short stacking energy: -314.877 Base-Backbone interact. energy: 0.606 local terms energy: -333.618649 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 531 Temperature: 1.150000 Total energy: -946.910443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.910443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.765996 (E_RNA) where: Base-Base interactions energy: -635.299 where: short stacking energy: -267.408 Base-Backbone interact. energy: -1.119 local terms energy: -311.347546 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 531 Temperature: 1.200000 Total energy: -822.963582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.963582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.627116 (E_RNA) where: Base-Base interactions energy: -536.528 where: short stacking energy: -256.082 Base-Backbone interact. energy: -1.694 local terms energy: -285.404861 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 531 Temperature: 1.250000 Total energy: -800.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.685178 (E_RNA) where: Base-Base interactions energy: -532.416 where: short stacking energy: -238.468 Base-Backbone interact. energy: -1.890 local terms energy: -266.378903 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 531 Temperature: 1.300000 Total energy: -784.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.150543 (E_RNA) where: Base-Base interactions energy: -531.681 where: short stacking energy: -228.805 Base-Backbone interact. energy: 0.457 local terms energy: -253.926140 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 531 Temperature: 1.350000 Total energy: -661.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.458944 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.421 local terms energy: -247.841276 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 532 Temperature: 0.900000 Total energy: -1287.240379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.240379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.480762 (E_RNA) where: Base-Base interactions energy: -888.436 where: short stacking energy: -383.095 Base-Backbone interact. energy: -0.208 local terms energy: -398.837564 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -117.722 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 532 Temperature: 0.950000 Total energy: -1227.057424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.057424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.558983 (E_RNA) where: Base-Base interactions energy: -853.677 where: short stacking energy: -370.593 Base-Backbone interact. energy: -0.788 local terms energy: -373.094445 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -108.077 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 532 Temperature: 1.000000 Total energy: -1091.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.917399 (E_RNA) where: Base-Base interactions energy: -747.949 where: short stacking energy: -322.839 Base-Backbone interact. energy: -1.115 local terms energy: -343.853578 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 532 Temperature: 1.050000 Total energy: -1068.094328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.094328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.676716 (E_RNA) where: Base-Base interactions energy: -731.392 where: short stacking energy: -309.196 Base-Backbone interact. energy: 0.612 local terms energy: -337.895775 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -92.772 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 532 Temperature: 1.100000 Total energy: -1056.088740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.088740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.093874 (E_RNA) where: Base-Base interactions energy: -728.853 where: short stacking energy: -309.905 Base-Backbone interact. energy: -0.206 local terms energy: -328.034433 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -72.488 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -86.907 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 532 Temperature: 1.150000 Total energy: -967.690762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.617474 (E_RNA) where: Base-Base interactions energy: -661.638 where: short stacking energy: -278.658 Base-Backbone interact. energy: -1.477 local terms energy: -305.502346 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 532 Temperature: 1.200000 Total energy: -830.501419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.501419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.566810 (E_RNA) where: Base-Base interactions energy: -552.068 where: short stacking energy: -238.459 Base-Backbone interact. energy: -1.406 local terms energy: -278.092373 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 532 Temperature: 1.250000 Total energy: -817.400433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.400433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.966529 (E_RNA) where: Base-Base interactions energy: -555.397 where: short stacking energy: -241.214 Base-Backbone interact. energy: 2.573 local terms energy: -265.142897 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 532 Temperature: 1.300000 Total energy: -759.822710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.099638 (E_RNA) where: Base-Base interactions energy: -481.875 where: short stacking energy: -209.096 Base-Backbone interact. energy: -0.683 local terms energy: -278.541576 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 532 Temperature: 1.350000 Total energy: -705.443214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.443214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.213837 (E_RNA) where: Base-Base interactions energy: -450.858 where: short stacking energy: -185.767 Base-Backbone interact. energy: -0.579 local terms energy: -254.777144 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 533 Temperature: 0.900000 Total energy: -1269.218965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.218965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.697624 (E_RNA) where: Base-Base interactions energy: -878.787 where: short stacking energy: -380.306 Base-Backbone interact. energy: -1.079 local terms energy: -389.831571 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -81.152 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -120.241 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 533 Temperature: 0.950000 Total energy: -1232.324858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.828076 (E_RNA) where: Base-Base interactions energy: -849.575 where: short stacking energy: -367.449 Base-Backbone interact. energy: -1.363 local terms energy: -381.890679 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -81.889 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -112.103 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 533 Temperature: 1.000000 Total energy: -1112.257387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.257387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.107599 (E_RNA) where: Base-Base interactions energy: -732.774 where: short stacking energy: -336.321 Base-Backbone interact. energy: -1.611 local terms energy: -378.722282 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -109.296 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 533 Temperature: 1.050000 Total energy: -1106.879361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.879361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.172498 (E_RNA) where: Base-Base interactions energy: -775.136 where: short stacking energy: -323.488 Base-Backbone interact. energy: 2.572 local terms energy: -334.608122 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -90.572 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 533 Temperature: 1.100000 Total energy: -1054.032667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.032667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.396206 (E_RNA) where: Base-Base interactions energy: -739.670 where: short stacking energy: -302.002 Base-Backbone interact. energy: 0.598 local terms energy: -315.323578 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -90.005 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 533 Temperature: 1.150000 Total energy: -988.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.016570 (E_RNA) where: Base-Base interactions energy: -668.114 where: short stacking energy: -301.277 Base-Backbone interact. energy: 2.110 local terms energy: -323.012551 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -69.186 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 533 Temperature: 1.200000 Total energy: -846.420969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.420969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.251773 (E_RNA) where: Base-Base interactions energy: -547.519 where: short stacking energy: -233.176 Base-Backbone interact. energy: 1.068 local terms energy: -300.800972 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 533 Temperature: 1.250000 Total energy: -792.539930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.281394 (E_RNA) where: Base-Base interactions energy: -518.272 where: short stacking energy: -233.799 Base-Backbone interact. energy: -0.905 local terms energy: -274.104687 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 533 Temperature: 1.300000 Total energy: -771.336637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.604857 (E_RNA) where: Base-Base interactions energy: -518.576 where: short stacking energy: -214.005 Base-Backbone interact. energy: -1.766 local terms energy: -251.262541 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -74.505 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 533 Temperature: 1.350000 Total energy: -714.213479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.768319 (E_RNA) where: Base-Base interactions energy: -449.987 where: short stacking energy: -201.119 Base-Backbone interact. energy: 1.666 local terms energy: -266.447314 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 534 Temperature: 0.900000 Total energy: -1277.218380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.218380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.522049 (E_RNA) where: Base-Base interactions energy: -878.140 where: short stacking energy: -381.251 Base-Backbone interact. energy: -1.504 local terms energy: -397.878320 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -118.360 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 534 Temperature: 0.950000 Total energy: -1201.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.831911 (E_RNA) where: Base-Base interactions energy: -849.548 where: short stacking energy: -364.823 Base-Backbone interact. energy: -0.593 local terms energy: -351.690341 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -110.552 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 534 Temperature: 1.000000 Total energy: -1148.368112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.368112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.132767 (E_RNA) where: Base-Base interactions energy: -792.477 where: short stacking energy: -311.756 Base-Backbone interact. energy: -0.648 local terms energy: -356.007045 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -97.549 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 534 Temperature: 1.050000 Total energy: -1098.909396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.909396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.010613 (E_RNA) where: Base-Base interactions energy: -757.378 where: short stacking energy: -324.520 Base-Backbone interact. energy: -1.163 local terms energy: -341.469889 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 534 Temperature: 1.100000 Total energy: -1039.824407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.824407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.947647 (E_RNA) where: Base-Base interactions energy: -701.679 where: short stacking energy: -291.413 Base-Backbone interact. energy: -0.220 local terms energy: -339.048639 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 534 Temperature: 1.150000 Total energy: -933.582845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.441848 (E_RNA) where: Base-Base interactions energy: -637.096 where: short stacking energy: -272.860 Base-Backbone interact. energy: 1.502 local terms energy: -298.848660 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 534 Temperature: 1.200000 Total energy: -879.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.328601 (E_RNA) where: Base-Base interactions energy: -583.968 where: short stacking energy: -253.919 Base-Backbone interact. energy: -0.216 local terms energy: -297.144532 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 534 Temperature: 1.250000 Total energy: -825.855393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.855393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.473463 (E_RNA) where: Base-Base interactions energy: -548.998 where: short stacking energy: -218.566 Base-Backbone interact. energy: -0.871 local terms energy: -276.603888 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 534 Temperature: 1.300000 Total energy: -735.441681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.441681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.014426 (E_RNA) where: Base-Base interactions energy: -465.255 where: short stacking energy: -219.492 Base-Backbone interact. energy: -0.397 local terms energy: -271.362151 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 534 Temperature: 1.350000 Total energy: -662.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.935353 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.695 local terms energy: -238.241752 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 535 Temperature: 0.900000 Total energy: -1279.979448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.979448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.629110 (E_RNA) where: Base-Base interactions energy: -868.941 where: short stacking energy: -356.589 Base-Backbone interact. energy: -2.590 local terms energy: -409.098326 where: bonds (distance) C4'-P energy: -80.691 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -121.731 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 535 Temperature: 0.950000 Total energy: -1222.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.000579 (E_RNA) where: Base-Base interactions energy: -836.505 where: short stacking energy: -364.365 Base-Backbone interact. energy: -0.897 local terms energy: -385.598587 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -108.198 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 535 Temperature: 1.000000 Total energy: -1146.805798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.805798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.502580 (E_RNA) where: Base-Base interactions energy: -793.300 where: short stacking energy: -326.630 Base-Backbone interact. energy: -1.179 local terms energy: -353.023282 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 535 Temperature: 1.050000 Total energy: -1092.497323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.497323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.448961 (E_RNA) where: Base-Base interactions energy: -729.781 where: short stacking energy: -313.889 Base-Backbone interact. energy: -0.956 local terms energy: -363.711737 where: bonds (distance) C4'-P energy: -67.494 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -102.082 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 535 Temperature: 1.100000 Total energy: -1045.262668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.262668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.738100 (E_RNA) where: Base-Base interactions energy: -729.343 where: short stacking energy: -309.339 Base-Backbone interact. energy: -0.725 local terms energy: -315.670567 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -94.516 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 535 Temperature: 1.150000 Total energy: -988.389226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.389226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.833363 (E_RNA) where: Base-Base interactions energy: -658.817 where: short stacking energy: -283.474 Base-Backbone interact. energy: -0.257 local terms energy: -329.759472 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -97.673 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 535 Temperature: 1.200000 Total energy: -851.728911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.728911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.997678 (E_RNA) where: Base-Base interactions energy: -565.206 where: short stacking energy: -223.844 Base-Backbone interact. energy: 2.120 local terms energy: -288.911255 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 535 Temperature: 1.250000 Total energy: -830.546570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.546570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.375339 (E_RNA) where: Base-Base interactions energy: -542.746 where: short stacking energy: -233.488 Base-Backbone interact. energy: 0.831 local terms energy: -289.460917 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 535 Temperature: 1.300000 Total energy: -705.852599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.852599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.736963 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -200.903 Base-Backbone interact. energy: 0.496 local terms energy: -269.621110 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -68.657 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 535 Temperature: 1.350000 Total energy: -665.265947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.265947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.768497 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.782 local terms energy: -226.292614 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 536 Temperature: 0.900000 Total energy: -1284.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.264458 (E_RNA) where: Base-Base interactions energy: -884.508 where: short stacking energy: -384.899 Base-Backbone interact. energy: -0.374 local terms energy: -400.382871 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -84.357 flat angles P-C4'-P energy: -64.687 tors. eta vs tors. theta energy: -113.586 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 536 Temperature: 0.950000 Total energy: -1191.025690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.025690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.854139 (E_RNA) where: Base-Base interactions energy: -833.729 where: short stacking energy: -366.835 Base-Backbone interact. energy: 0.375 local terms energy: -358.500702 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -102.870 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 536 Temperature: 1.000000 Total energy: -1163.772400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.772400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.938364 (E_RNA) where: Base-Base interactions energy: -810.712 where: short stacking energy: -333.665 Base-Backbone interact. energy: -0.460 local terms energy: -352.766742 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -101.675 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 536 Temperature: 1.050000 Total energy: -1105.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.081167 (E_RNA) where: Base-Base interactions energy: -757.832 where: short stacking energy: -319.771 Base-Backbone interact. energy: -2.108 local terms energy: -346.141423 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -94.747 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 536 Temperature: 1.100000 Total energy: -1040.599179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.599179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.997263 (E_RNA) where: Base-Base interactions energy: -687.602 where: short stacking energy: -303.499 Base-Backbone interact. energy: -0.089 local terms energy: -353.306540 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -94.823 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 536 Temperature: 1.150000 Total energy: -962.890538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.890538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.150501 (E_RNA) where: Base-Base interactions energy: -657.940 where: short stacking energy: -281.031 Base-Backbone interact. energy: 1.256 local terms energy: -309.466379 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 536 Temperature: 1.200000 Total energy: -903.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.369405 (E_RNA) where: Base-Base interactions energy: -607.547 where: short stacking energy: -254.565 Base-Backbone interact. energy: -1.149 local terms energy: -296.672658 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 536 Temperature: 1.250000 Total energy: -792.925852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.925852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.556457 (E_RNA) where: Base-Base interactions energy: -519.563 where: short stacking energy: -211.850 Base-Backbone interact. energy: -1.082 local terms energy: -272.911392 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 536 Temperature: 1.300000 Total energy: -693.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.394680 (E_RNA) where: Base-Base interactions energy: -451.212 where: short stacking energy: -200.199 Base-Backbone interact. energy: -0.156 local terms energy: -243.026467 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 536 Temperature: 1.350000 Total energy: -782.892681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.892681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.820300 (E_RNA) where: Base-Base interactions energy: -506.845 where: short stacking energy: -202.086 Base-Backbone interact. energy: -0.165 local terms energy: -276.810331 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 537 Temperature: 0.900000 Total energy: -1300.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.317707 (E_RNA) where: Base-Base interactions energy: -896.195 where: short stacking energy: -383.390 Base-Backbone interact. energy: -0.356 local terms energy: -404.766668 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -121.400 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 537 Temperature: 0.950000 Total energy: -1205.395402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.395402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.064084 (E_RNA) where: Base-Base interactions energy: -840.161 where: short stacking energy: -350.769 Base-Backbone interact. energy: -0.130 local terms energy: -365.773540 where: bonds (distance) C4'-P energy: -68.830 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -76.203 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -104.467 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 537 Temperature: 1.000000 Total energy: -1168.662551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.662551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.430926 (E_RNA) where: Base-Base interactions energy: -793.625 where: short stacking energy: -337.622 Base-Backbone interact. energy: -1.171 local terms energy: -374.634512 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -83.376 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -98.937 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 537 Temperature: 1.050000 Total energy: -1101.500098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.500098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.809562 (E_RNA) where: Base-Base interactions energy: -726.433 where: short stacking energy: -331.660 Base-Backbone interact. energy: -0.677 local terms energy: -374.699693 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -107.430 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 537 Temperature: 1.100000 Total energy: -1034.546533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.546533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.239645 (E_RNA) where: Base-Base interactions energy: -688.971 where: short stacking energy: -301.908 Base-Backbone interact. energy: 0.916 local terms energy: -347.184994 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 537 Temperature: 1.150000 Total energy: -971.100404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.100404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.588824 (E_RNA) where: Base-Base interactions energy: -670.828 where: short stacking energy: -294.577 Base-Backbone interact. energy: 2.831 local terms energy: -303.592005 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -85.546 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 537 Temperature: 1.200000 Total energy: -901.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.679687 (E_RNA) where: Base-Base interactions energy: -627.350 where: short stacking energy: -292.022 Base-Backbone interact. energy: 3.563 local terms energy: -279.892600 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 537 Temperature: 1.250000 Total energy: -750.877030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.877030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.067270 (E_RNA) where: Base-Base interactions energy: -505.899 where: short stacking energy: -224.110 Base-Backbone interact. energy: -0.630 local terms energy: -245.538474 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 537 Temperature: 1.300000 Total energy: -785.305278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.305278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.886258 (E_RNA) where: Base-Base interactions energy: -514.434 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.417 local terms energy: -273.034805 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 537 Temperature: 1.350000 Total energy: -737.909054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.909054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.331434 (E_RNA) where: Base-Base interactions energy: -474.401 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.451 local terms energy: -265.478956 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 538 Temperature: 0.900000 Total energy: -1270.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.102706 (E_RNA) where: Base-Base interactions energy: -874.354 where: short stacking energy: -375.543 Base-Backbone interact. energy: -0.636 local terms energy: -396.113200 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -66.069 tors. eta vs tors. theta energy: -122.557 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 538 Temperature: 0.950000 Total energy: -1199.647440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.897465 (E_RNA) where: Base-Base interactions energy: -822.646 where: short stacking energy: -350.068 Base-Backbone interact. energy: -1.780 local terms energy: -375.471192 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -105.353 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 538 Temperature: 1.000000 Total energy: -1162.701139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.701139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.856800 (E_RNA) where: Base-Base interactions energy: -790.668 where: short stacking energy: -318.945 Base-Backbone interact. energy: -1.697 local terms energy: -370.491752 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -75.178 flat angles C4'-P-C4' energy: -72.895 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -97.811 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 538 Temperature: 1.050000 Total energy: -1117.337762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.337762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.744417 (E_RNA) where: Base-Base interactions energy: -765.802 where: short stacking energy: -331.915 Base-Backbone interact. energy: -1.422 local terms energy: -350.520507 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -73.008 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 538 Temperature: 1.100000 Total energy: -992.739121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.739121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.565537 (E_RNA) where: Base-Base interactions energy: -687.042 where: short stacking energy: -288.303 Base-Backbone interact. energy: -0.936 local terms energy: -305.587454 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 538 Temperature: 1.150000 Total energy: -993.013706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.013706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.763965 (E_RNA) where: Base-Base interactions energy: -685.694 where: short stacking energy: -302.892 Base-Backbone interact. energy: -1.581 local terms energy: -306.489205 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 538 Temperature: 1.200000 Total energy: -948.033148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.033148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.338372 (E_RNA) where: Base-Base interactions energy: -649.908 where: short stacking energy: -275.400 Base-Backbone interact. energy: -1.444 local terms energy: -296.987032 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 538 Temperature: 1.250000 Total energy: -720.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.366856 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -189.997 Base-Backbone interact. energy: -2.053 local terms energy: -272.591272 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 538 Temperature: 1.300000 Total energy: -793.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.284275 (E_RNA) where: Base-Base interactions energy: -518.465 where: short stacking energy: -229.745 Base-Backbone interact. energy: -1.834 local terms energy: -273.985457 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 538 Temperature: 1.350000 Total energy: -722.661584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.661584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.256682 (E_RNA) where: Base-Base interactions energy: -477.781 where: short stacking energy: -191.212 Base-Backbone interact. energy: -1.215 local terms energy: -244.261180 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 539 Temperature: 0.900000 Total energy: -1272.777391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.300151 (E_RNA) where: Base-Base interactions energy: -894.984 where: short stacking energy: -380.511 Base-Backbone interact. energy: -0.680 local terms energy: -377.636038 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -118.102 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 539 Temperature: 0.950000 Total energy: -1159.493541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.493541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.905213 (E_RNA) where: Base-Base interactions energy: -792.653 where: short stacking energy: -341.405 Base-Backbone interact. energy: -2.074 local terms energy: -365.177647 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -100.116 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 539 Temperature: 1.000000 Total energy: -1159.424196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.424196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.667469 (E_RNA) where: Base-Base interactions energy: -800.349 where: short stacking energy: -344.675 Base-Backbone interact. energy: -0.546 local terms energy: -359.772481 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 539 Temperature: 1.050000 Total energy: -1091.869835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.869835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.317044 (E_RNA) where: Base-Base interactions energy: -755.857 where: short stacking energy: -299.122 Base-Backbone interact. energy: -0.047 local terms energy: -336.412759 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -98.065 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 539 Temperature: 1.100000 Total energy: -1040.982328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.982328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.196453 (E_RNA) where: Base-Base interactions energy: -691.958 where: short stacking energy: -310.792 Base-Backbone interact. energy: -0.371 local terms energy: -348.867353 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 539 Temperature: 1.150000 Total energy: -1000.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.393911 (E_RNA) where: Base-Base interactions energy: -688.682 where: short stacking energy: -300.211 Base-Backbone interact. energy: -1.402 local terms energy: -310.309629 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 539 Temperature: 1.200000 Total energy: -940.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.488821 (E_RNA) where: Base-Base interactions energy: -629.615 where: short stacking energy: -275.831 Base-Backbone interact. energy: -1.504 local terms energy: -312.369854 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -84.637 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 539 Temperature: 1.250000 Total energy: -729.092851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.092851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.835213 (E_RNA) where: Base-Base interactions energy: -473.862 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.422 local terms energy: -255.551980 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 539 Temperature: 1.300000 Total energy: -770.128584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.128584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.602982 (E_RNA) where: Base-Base interactions energy: -513.800 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.793 local terms energy: -256.010436 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 539 Temperature: 1.350000 Total energy: -761.702310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.444819 (E_RNA) where: Base-Base interactions energy: -512.159 where: short stacking energy: -227.153 Base-Backbone interact. energy: -0.645 local terms energy: -249.641146 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 540 Temperature: 0.900000 Total energy: -1279.964831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.964831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.811334 (E_RNA) where: Base-Base interactions energy: -882.316 where: short stacking energy: -385.740 Base-Backbone interact. energy: -0.972 local terms energy: -397.523732 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -84.772 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -120.303 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 540 Temperature: 0.950000 Total energy: -1165.101149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.101149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.118293 (E_RNA) where: Base-Base interactions energy: -816.264 where: short stacking energy: -343.570 Base-Backbone interact. energy: -0.010 local terms energy: -348.844188 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 540 Temperature: 1.000000 Total energy: -1168.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.391786 (E_RNA) where: Base-Base interactions energy: -816.034 where: short stacking energy: -346.563 Base-Backbone interact. energy: -0.822 local terms energy: -352.535881 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -106.159 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 540 Temperature: 1.050000 Total energy: -1104.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.096872 (E_RNA) where: Base-Base interactions energy: -766.259 where: short stacking energy: -319.480 Base-Backbone interact. energy: -0.143 local terms energy: -338.695015 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 540 Temperature: 1.100000 Total energy: -1007.771409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.771409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.246074 (E_RNA) where: Base-Base interactions energy: -667.747 where: short stacking energy: -290.985 Base-Backbone interact. energy: -0.381 local terms energy: -340.118159 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 540 Temperature: 1.150000 Total energy: -1008.008238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.008238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.216500 (E_RNA) where: Base-Base interactions energy: -695.206 where: short stacking energy: -307.833 Base-Backbone interact. energy: -0.467 local terms energy: -313.543523 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 540 Temperature: 1.200000 Total energy: -949.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.414989 (E_RNA) where: Base-Base interactions energy: -648.424 where: short stacking energy: -282.617 Base-Backbone interact. energy: -1.057 local terms energy: -304.933538 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -88.824 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 540 Temperature: 1.250000 Total energy: -751.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.535711 (E_RNA) where: Base-Base interactions energy: -467.798 where: short stacking energy: -222.698 Base-Backbone interact. energy: -1.802 local terms energy: -282.935074 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 540 Temperature: 1.300000 Total energy: -771.276519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.276519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.355171 (E_RNA) where: Base-Base interactions energy: -507.921 where: short stacking energy: -220.796 Base-Backbone interact. energy: 0.676 local terms energy: -265.110372 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 540 Temperature: 1.350000 Total energy: -741.038632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.038632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.640083 (E_RNA) where: Base-Base interactions energy: -485.131 where: short stacking energy: -195.591 Base-Backbone interact. energy: -1.724 local terms energy: -254.784990 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 541 Temperature: 0.900000 Total energy: -1273.833302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.833302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.321124 (E_RNA) where: Base-Base interactions energy: -866.192 where: short stacking energy: -365.550 Base-Backbone interact. energy: -1.234 local terms energy: -406.895595 where: bonds (distance) C4'-P energy: -75.172 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -117.481 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 541 Temperature: 0.950000 Total energy: -1176.849558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.849558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.160287 (E_RNA) where: Base-Base interactions energy: -810.927 where: short stacking energy: -333.043 Base-Backbone interact. energy: -0.853 local terms energy: -365.381101 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -97.640 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 541 Temperature: 1.000000 Total energy: -1167.520948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.520948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.027431 (E_RNA) where: Base-Base interactions energy: -812.624 where: short stacking energy: -349.638 Base-Backbone interact. energy: -0.882 local terms energy: -355.521210 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -106.634 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 541 Temperature: 1.050000 Total energy: -1103.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.868719 (E_RNA) where: Base-Base interactions energy: -760.653 where: short stacking energy: -324.507 Base-Backbone interact. energy: -1.984 local terms energy: -341.232074 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -68.420 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -100.422 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 541 Temperature: 1.100000 Total energy: -1027.500559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.500559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.798495 (E_RNA) where: Base-Base interactions energy: -695.818 where: short stacking energy: -307.914 Base-Backbone interact. energy: -0.268 local terms energy: -331.712703 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -96.862 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 541 Temperature: 1.150000 Total energy: -1007.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.983456 (E_RNA) where: Base-Base interactions energy: -696.130 where: short stacking energy: -294.542 Base-Backbone interact. energy: -0.346 local terms energy: -311.507440 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 541 Temperature: 1.200000 Total energy: -912.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.285651 (E_RNA) where: Base-Base interactions energy: -621.267 where: short stacking energy: -250.258 Base-Backbone interact. energy: 0.059 local terms energy: -292.077738 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 541 Temperature: 1.250000 Total energy: -829.005718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.005718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.573592 (E_RNA) where: Base-Base interactions energy: -539.663 where: short stacking energy: -231.851 Base-Backbone interact. energy: -2.142 local terms energy: -292.768601 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 541 Temperature: 1.300000 Total energy: -746.178463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.178463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.496675 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -209.160 Base-Backbone interact. energy: 1.698 local terms energy: -262.900611 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 541 Temperature: 1.350000 Total energy: -751.653898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.653898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.621354 (E_RNA) where: Base-Base interactions energy: -510.494 where: short stacking energy: -211.953 Base-Backbone interact. energy: -0.451 local terms energy: -241.676123 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 542 Temperature: 0.900000 Total energy: -1277.730586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.730586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.676429 (E_RNA) where: Base-Base interactions energy: -876.039 where: short stacking energy: -380.610 Base-Backbone interact. energy: -2.061 local terms energy: -400.576374 where: bonds (distance) C4'-P energy: -68.082 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -121.485 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 542 Temperature: 0.950000 Total energy: -1186.821927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.821927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.008811 (E_RNA) where: Base-Base interactions energy: -840.919 where: short stacking energy: -353.746 Base-Backbone interact. energy: -0.257 local terms energy: -346.832331 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -73.376 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 542 Temperature: 1.000000 Total energy: -1186.031660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.031660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.886276 (E_RNA) where: Base-Base interactions energy: -823.687 where: short stacking energy: -349.744 Base-Backbone interact. energy: 1.041 local terms energy: -364.239994 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -75.730 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -111.077 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 542 Temperature: 1.050000 Total energy: -1080.615741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.615741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.978353 (E_RNA) where: Base-Base interactions energy: -738.939 where: short stacking energy: -320.034 Base-Backbone interact. energy: -1.099 local terms energy: -340.940480 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 542 Temperature: 1.100000 Total energy: -1024.916549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.916549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.468855 (E_RNA) where: Base-Base interactions energy: -685.129 where: short stacking energy: -295.413 Base-Backbone interact. energy: 1.615 local terms energy: -341.954633 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -89.545 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 542 Temperature: 1.150000 Total energy: -1016.130864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.130864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.439826 (E_RNA) where: Base-Base interactions energy: -698.247 where: short stacking energy: -295.532 Base-Backbone interact. energy: -1.873 local terms energy: -316.319165 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 542 Temperature: 1.200000 Total energy: -921.059224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.059224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.305262 (E_RNA) where: Base-Base interactions energy: -611.653 where: short stacking energy: -266.427 Base-Backbone interact. energy: -1.353 local terms energy: -310.299339 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 542 Temperature: 1.250000 Total energy: -796.567819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.567819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.738167 (E_RNA) where: Base-Base interactions energy: -530.540 where: short stacking energy: -233.126 Base-Backbone interact. energy: -0.552 local terms energy: -265.646337 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 542 Temperature: 1.300000 Total energy: -749.524635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.693429 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -204.711 Base-Backbone interact. energy: 2.999 local terms energy: -270.788277 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 542 Temperature: 1.350000 Total energy: -734.358107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.358107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.442478 (E_RNA) where: Base-Base interactions energy: -468.730 where: short stacking energy: -201.625 Base-Backbone interact. energy: 0.872 local terms energy: -267.584665 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 543 Temperature: 0.900000 Total energy: -1258.152994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.152994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.642056 (E_RNA) where: Base-Base interactions energy: -863.392 where: short stacking energy: -357.988 Base-Backbone interact. energy: -1.645 local terms energy: -393.604306 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -77.258 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -115.281 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 543 Temperature: 0.950000 Total energy: -1194.964421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.964421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.229892 (E_RNA) where: Base-Base interactions energy: -831.311 where: short stacking energy: -352.555 Base-Backbone interact. energy: 1.844 local terms energy: -365.762789 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -74.295 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -98.787 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 543 Temperature: 1.000000 Total energy: -1176.399355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.399355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.946157 (E_RNA) where: Base-Base interactions energy: -812.135 where: short stacking energy: -348.014 Base-Backbone interact. energy: -0.212 local terms energy: -364.600068 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -102.342 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 543 Temperature: 1.050000 Total energy: -1106.968052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.125609 (E_RNA) where: Base-Base interactions energy: -753.521 where: short stacking energy: -323.694 Base-Backbone interact. energy: -1.748 local terms energy: -351.856703 where: bonds (distance) C4'-P energy: -64.749 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 543 Temperature: 1.100000 Total energy: -1002.530134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.530134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.938524 (E_RNA) where: Base-Base interactions energy: -691.969 where: short stacking energy: -295.503 Base-Backbone interact. energy: -1.277 local terms energy: -311.691885 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 543 Temperature: 1.150000 Total energy: -1024.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.578410 (E_RNA) where: Base-Base interactions energy: -701.436 where: short stacking energy: -308.418 Base-Backbone interact. energy: -3.805 local terms energy: -320.337041 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 543 Temperature: 1.200000 Total energy: -856.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.431304 (E_RNA) where: Base-Base interactions energy: -568.537 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.191 local terms energy: -288.704125 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 543 Temperature: 1.250000 Total energy: -792.086748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.086748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.567812 (E_RNA) where: Base-Base interactions energy: -512.493 where: short stacking energy: -224.091 Base-Backbone interact. energy: -3.150 local terms energy: -277.924795 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 543 Temperature: 1.300000 Total energy: -784.574574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.574574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.417450 (E_RNA) where: Base-Base interactions energy: -509.004 where: short stacking energy: -218.249 Base-Backbone interact. energy: 1.596 local terms energy: -278.008664 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 543 Temperature: 1.350000 Total energy: -707.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.142669 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -202.459 Base-Backbone interact. energy: 4.488 local terms energy: -263.356341 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 544 Temperature: 0.900000 Total energy: -1216.216462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.506343 (E_RNA) where: Base-Base interactions energy: -835.806 where: short stacking energy: -344.339 Base-Backbone interact. energy: -2.658 local terms energy: -378.041795 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -76.194 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -104.000 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 544 Temperature: 0.950000 Total energy: -1221.526750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.526750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.312112 (E_RNA) where: Base-Base interactions energy: -817.533 where: short stacking energy: -341.398 Base-Backbone interact. energy: -0.653 local terms energy: -404.126203 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -83.354 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 544 Temperature: 1.000000 Total energy: -1186.396923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.396923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.289322 (E_RNA) where: Base-Base interactions energy: -816.392 where: short stacking energy: -343.441 Base-Backbone interact. energy: -2.697 local terms energy: -368.200449 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -108.528 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 544 Temperature: 1.050000 Total energy: -1102.815024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.815024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.590716 (E_RNA) where: Base-Base interactions energy: -738.313 where: short stacking energy: -322.813 Base-Backbone interact. energy: -0.745 local terms energy: -364.532196 where: bonds (distance) C4'-P energy: -69.452 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -99.029 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 544 Temperature: 1.100000 Total energy: -1016.871849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.871849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.328657 (E_RNA) where: Base-Base interactions energy: -676.417 where: short stacking energy: -295.484 Base-Backbone interact. energy: 0.214 local terms energy: -341.125470 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 544 Temperature: 1.150000 Total energy: -1018.640701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.640701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.996569 (E_RNA) where: Base-Base interactions energy: -716.280 where: short stacking energy: -301.454 Base-Backbone interact. energy: -1.140 local terms energy: -301.576841 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 544 Temperature: 1.200000 Total energy: -815.541925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.466558 (E_RNA) where: Base-Base interactions energy: -532.146 where: short stacking energy: -222.168 Base-Backbone interact. energy: -1.184 local terms energy: -283.137294 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 544 Temperature: 1.250000 Total energy: -835.832421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.832421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.831527 (E_RNA) where: Base-Base interactions energy: -555.734 where: short stacking energy: -251.024 Base-Backbone interact. energy: -2.097 local terms energy: -280.999743 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 544 Temperature: 1.300000 Total energy: -776.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.860325 (E_RNA) where: Base-Base interactions energy: -508.565 where: short stacking energy: -219.890 Base-Backbone interact. energy: -1.287 local terms energy: -267.008827 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 544 Temperature: 1.350000 Total energy: -692.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.100170 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -204.208 Base-Backbone interact. energy: -0.748 local terms energy: -257.267489 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 545 Temperature: 0.900000 Total energy: -1202.545680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.545680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.732316 (E_RNA) where: Base-Base interactions energy: -830.494 where: short stacking energy: -351.219 Base-Backbone interact. energy: -0.954 local terms energy: -371.284134 where: bonds (distance) C4'-P energy: -71.629 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 545 Temperature: 0.950000 Total energy: -1228.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.962092 (E_RNA) where: Base-Base interactions energy: -859.551 where: short stacking energy: -373.854 Base-Backbone interact. energy: -1.150 local terms energy: -368.261229 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -112.050 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 545 Temperature: 1.000000 Total energy: -1190.541811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.541811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.047231 (E_RNA) where: Base-Base interactions energy: -820.531 where: short stacking energy: -349.700 Base-Backbone interact. energy: 0.098 local terms energy: -370.614152 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -114.271 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 545 Temperature: 1.050000 Total energy: -1143.214467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.214467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.927752 (E_RNA) where: Base-Base interactions energy: -790.566 where: short stacking energy: -322.370 Base-Backbone interact. energy: -1.231 local terms energy: -352.131124 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -106.752 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 545 Temperature: 1.100000 Total energy: -1028.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.830504 (E_RNA) where: Base-Base interactions energy: -695.394 where: short stacking energy: -314.329 Base-Backbone interact. energy: 0.042 local terms energy: -334.478949 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 545 Temperature: 1.150000 Total energy: -977.046410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.046410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.292369 (E_RNA) where: Base-Base interactions energy: -676.299 where: short stacking energy: -291.927 Base-Backbone interact. energy: -2.117 local terms energy: -299.876677 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 545 Temperature: 1.200000 Total energy: -860.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.608740 (E_RNA) where: Base-Base interactions energy: -570.907 where: short stacking energy: -245.515 Base-Backbone interact. energy: -0.554 local terms energy: -290.147474 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -72.202 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 545 Temperature: 1.250000 Total energy: -837.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.440929 (E_RNA) where: Base-Base interactions energy: -582.013 where: short stacking energy: -240.659 Base-Backbone interact. energy: 0.853 local terms energy: -257.281324 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 545 Temperature: 1.300000 Total energy: -777.964810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.964810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.614558 (E_RNA) where: Base-Base interactions energy: -494.190 where: short stacking energy: -234.449 Base-Backbone interact. energy: -1.474 local terms energy: -283.950672 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 545 Temperature: 1.350000 Total energy: -712.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.309634 (E_RNA) where: Base-Base interactions energy: -461.827 where: short stacking energy: -204.128 Base-Backbone interact. energy: -0.715 local terms energy: -250.767827 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 546 Temperature: 0.900000 Total energy: -1230.461063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.647608 (E_RNA) where: Base-Base interactions energy: -846.443 where: short stacking energy: -368.056 Base-Backbone interact. energy: -0.053 local terms energy: -384.151294 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -112.668 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 546 Temperature: 0.950000 Total energy: -1187.361570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.361570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.532388 (E_RNA) where: Base-Base interactions energy: -809.964 where: short stacking energy: -357.097 Base-Backbone interact. energy: -1.967 local terms energy: -375.601214 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -101.736 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 546 Temperature: 1.000000 Total energy: -1197.535413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.535413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.223771 (E_RNA) where: Base-Base interactions energy: -827.470 where: short stacking energy: -342.629 Base-Backbone interact. energy: 0.240 local terms energy: -370.993765 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -105.351 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 546 Temperature: 1.050000 Total energy: -1139.071467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.071467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.045070 (E_RNA) where: Base-Base interactions energy: -792.107 where: short stacking energy: -327.421 Base-Backbone interact. energy: -0.797 local terms energy: -347.140793 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -97.202 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 546 Temperature: 1.100000 Total energy: -1037.045088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.045088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.848191 (E_RNA) where: Base-Base interactions energy: -709.987 where: short stacking energy: -296.873 Base-Backbone interact. energy: 0.847 local terms energy: -328.708250 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 546 Temperature: 1.150000 Total energy: -980.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.993227 (E_RNA) where: Base-Base interactions energy: -652.876 where: short stacking energy: -276.027 Base-Backbone interact. energy: -0.836 local terms energy: -327.281005 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 546 Temperature: 1.200000 Total energy: -846.981999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.981999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.821594 (E_RNA) where: Base-Base interactions energy: -572.916 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.634 local terms energy: -273.271788 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 546 Temperature: 1.250000 Total energy: -831.491706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.969352 (E_RNA) where: Base-Base interactions energy: -559.724 where: short stacking energy: -250.170 Base-Backbone interact. energy: -1.629 local terms energy: -271.616721 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -64.395 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 546 Temperature: 1.300000 Total energy: -706.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.865851 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -206.076 Base-Backbone interact. energy: -0.103 local terms energy: -268.800646 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -71.149 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 546 Temperature: 1.350000 Total energy: -741.529374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.529374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.277425 (E_RNA) where: Base-Base interactions energy: -492.166 where: short stacking energy: -219.021 Base-Backbone interact. energy: 1.708 local terms energy: -254.819445 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 547 Temperature: 0.900000 Total energy: -1230.447601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.447601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.149817 (E_RNA) where: Base-Base interactions energy: -841.521 where: short stacking energy: -354.944 Base-Backbone interact. energy: -0.677 local terms energy: -388.951221 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -118.283 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 547 Temperature: 0.950000 Total energy: -1220.774894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.774894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.086087 (E_RNA) where: Base-Base interactions energy: -851.940 where: short stacking energy: -374.465 Base-Backbone interact. energy: 5.588 local terms energy: -374.733717 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -67.109 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 547 Temperature: 1.000000 Total energy: -1142.294402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.294402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.242478 (E_RNA) where: Base-Base interactions energy: -786.296 where: short stacking energy: -325.241 Base-Backbone interact. energy: -2.232 local terms energy: -354.713987 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -78.672 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 547 Temperature: 1.050000 Total energy: -1099.444574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.444574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.685230 (E_RNA) where: Base-Base interactions energy: -760.306 where: short stacking energy: -329.409 Base-Backbone interact. energy: -1.071 local terms energy: -338.308115 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 547 Temperature: 1.100000 Total energy: -1032.024554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.024554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.330533 (E_RNA) where: Base-Base interactions energy: -705.554 where: short stacking energy: -303.717 Base-Backbone interact. energy: -1.072 local terms energy: -325.704089 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 547 Temperature: 1.150000 Total energy: -990.576478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.576478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.818923 (E_RNA) where: Base-Base interactions energy: -669.807 where: short stacking energy: -284.316 Base-Backbone interact. energy: -1.215 local terms energy: -319.796428 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 547 Temperature: 1.200000 Total energy: -915.828169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.828169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.735659 (E_RNA) where: Base-Base interactions energy: -642.098 where: short stacking energy: -267.161 Base-Backbone interact. energy: -0.956 local terms energy: -273.680794 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 547 Temperature: 1.250000 Total energy: -806.099187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.099187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.678854 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -222.197 Base-Backbone interact. energy: 0.401 local terms energy: -282.027793 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 547 Temperature: 1.300000 Total energy: -719.601237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.601237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.945439 (E_RNA) where: Base-Base interactions energy: -467.768 where: short stacking energy: -199.260 Base-Backbone interact. energy: 1.827 local terms energy: -255.003980 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 547 Temperature: 1.350000 Total energy: -767.905235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.905235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.882336 (E_RNA) where: Base-Base interactions energy: -519.358 where: short stacking energy: -220.220 Base-Backbone interact. energy: -1.341 local terms energy: -248.183658 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 548 Temperature: 0.900000 Total energy: -1233.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.642662 (E_RNA) where: Base-Base interactions energy: -839.271 where: short stacking energy: -360.127 Base-Backbone interact. energy: -2.658 local terms energy: -391.713655 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -113.560 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 548 Temperature: 0.950000 Total energy: -1197.696529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.648956 (E_RNA) where: Base-Base interactions energy: -820.766 where: short stacking energy: -341.355 Base-Backbone interact. energy: -0.732 local terms energy: -377.151539 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -84.143 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -111.366 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 548 Temperature: 1.000000 Total energy: -1123.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.384283 (E_RNA) where: Base-Base interactions energy: -767.003 where: short stacking energy: -323.931 Base-Backbone interact. energy: -3.741 local terms energy: -353.639483 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -95.333 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 548 Temperature: 1.050000 Total energy: -1132.088892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.088892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.576194 (E_RNA) where: Base-Base interactions energy: -771.060 where: short stacking energy: -328.097 Base-Backbone interact. energy: 6.485 local terms energy: -368.001303 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -63.269 tors. eta vs tors. theta energy: -106.004 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 548 Temperature: 1.100000 Total energy: -1055.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.347115 (E_RNA) where: Base-Base interactions energy: -710.771 where: short stacking energy: -327.425 Base-Backbone interact. energy: -0.397 local terms energy: -345.178556 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -100.072 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 548 Temperature: 1.150000 Total energy: -993.400118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.400118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.231847 (E_RNA) where: Base-Base interactions energy: -660.518 where: short stacking energy: -288.403 Base-Backbone interact. energy: 1.386 local terms energy: -335.100198 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -87.904 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 548 Temperature: 1.200000 Total energy: -927.639009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.639009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.597074 (E_RNA) where: Base-Base interactions energy: -618.875 where: short stacking energy: -267.509 Base-Backbone interact. energy: -2.221 local terms energy: -307.500938 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 548 Temperature: 1.250000 Total energy: -813.555737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.555737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.544552 (E_RNA) where: Base-Base interactions energy: -527.222 where: short stacking energy: -227.079 Base-Backbone interact. energy: 0.446 local terms energy: -287.768859 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 548 Temperature: 1.300000 Total energy: -806.803487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.803487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.387279 (E_RNA) where: Base-Base interactions energy: -544.727 where: short stacking energy: -220.978 Base-Backbone interact. energy: 0.504 local terms energy: -263.163723 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 548 Temperature: 1.350000 Total energy: -675.879091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.879091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.701697 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -190.442 Base-Backbone interact. energy: -0.375 local terms energy: -229.031645 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 549 Temperature: 0.900000 Total energy: -1236.707304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.707304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.316694 (E_RNA) where: Base-Base interactions energy: -846.552 where: short stacking energy: -364.443 Base-Backbone interact. energy: 0.086 local terms energy: -390.850024 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -79.179 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 549 Temperature: 0.950000 Total energy: -1199.817523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.817523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.677813 (E_RNA) where: Base-Base interactions energy: -840.316 where: short stacking energy: -356.670 Base-Backbone interact. energy: -2.753 local terms energy: -357.608739 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -74.716 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -107.795 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 549 Temperature: 1.000000 Total energy: -1116.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.970999 (E_RNA) where: Base-Base interactions energy: -775.273 where: short stacking energy: -317.397 Base-Backbone interact. energy: -2.600 local terms energy: -339.097329 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 549 Temperature: 1.050000 Total energy: -1077.225034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.225034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.033680 (E_RNA) where: Base-Base interactions energy: -722.429 where: short stacking energy: -304.226 Base-Backbone interact. energy: -1.312 local terms energy: -354.293364 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -71.038 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 549 Temperature: 1.100000 Total energy: -1017.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.609998 (E_RNA) where: Base-Base interactions energy: -677.404 where: short stacking energy: -295.257 Base-Backbone interact. energy: -1.056 local terms energy: -340.150163 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 549 Temperature: 1.150000 Total energy: -1008.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.230592 (E_RNA) where: Base-Base interactions energy: -690.692 where: short stacking energy: -286.503 Base-Backbone interact. energy: -1.963 local terms energy: -316.575470 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 549 Temperature: 1.200000 Total energy: -868.092124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.092124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.375011 (E_RNA) where: Base-Base interactions energy: -586.567 where: short stacking energy: -255.104 Base-Backbone interact. energy: -1.170 local terms energy: -280.638133 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 549 Temperature: 1.250000 Total energy: -829.089620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.089620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.683775 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -246.419 Base-Backbone interact. energy: -0.076 local terms energy: -287.455245 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 549 Temperature: 1.300000 Total energy: -756.710136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.710136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.885644 (E_RNA) where: Base-Base interactions energy: -509.887 where: short stacking energy: -203.499 Base-Backbone interact. energy: 2.615 local terms energy: -250.613621 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 549 Temperature: 1.350000 Total energy: -701.536556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.536556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.051674 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -199.765 Base-Backbone interact. energy: -1.714 local terms energy: -255.894168 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 550 Temperature: 0.900000 Total energy: -1226.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.434742 (E_RNA) where: Base-Base interactions energy: -827.347 where: short stacking energy: -353.487 Base-Backbone interact. energy: -1.226 local terms energy: -398.861500 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 550 Temperature: 0.950000 Total energy: -1205.036201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.036201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.497007 (E_RNA) where: Base-Base interactions energy: -846.434 where: short stacking energy: -354.198 Base-Backbone interact. energy: -1.682 local terms energy: -357.380438 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -106.868 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 550 Temperature: 1.000000 Total energy: -1139.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.441285 (E_RNA) where: Base-Base interactions energy: -776.284 where: short stacking energy: -332.901 Base-Backbone interact. energy: -2.520 local terms energy: -361.637288 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -83.363 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 550 Temperature: 1.050000 Total energy: -1091.738844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.738844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.123260 (E_RNA) where: Base-Base interactions energy: -761.465 where: short stacking energy: -327.204 Base-Backbone interact. energy: -2.184 local terms energy: -328.474417 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 550 Temperature: 1.100000 Total energy: -1036.231094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.231094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.787407 (E_RNA) where: Base-Base interactions energy: -696.804 where: short stacking energy: -319.938 Base-Backbone interact. energy: -1.732 local terms energy: -339.251190 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 550 Temperature: 1.150000 Total energy: -985.402477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.402477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.407687 (E_RNA) where: Base-Base interactions energy: -667.699 where: short stacking energy: -277.004 Base-Backbone interact. energy: -1.060 local terms energy: -317.648270 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 550 Temperature: 1.200000 Total energy: -860.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.983126 (E_RNA) where: Base-Base interactions energy: -582.868 where: short stacking energy: -252.406 Base-Backbone interact. energy: 2.486 local terms energy: -281.601209 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 550 Temperature: 1.250000 Total energy: -838.004317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.004317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.238834 (E_RNA) where: Base-Base interactions energy: -563.366 where: short stacking energy: -232.401 Base-Backbone interact. energy: -1.110 local terms energy: -274.762936 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 550 Temperature: 1.300000 Total energy: -721.767131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.767131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.426407 (E_RNA) where: Base-Base interactions energy: -456.376 where: short stacking energy: -204.999 Base-Backbone interact. energy: 5.145 local terms energy: -271.195666 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 550 Temperature: 1.350000 Total energy: -719.973682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.973682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.448534 (E_RNA) where: Base-Base interactions energy: -451.291 where: short stacking energy: -178.716 Base-Backbone interact. energy: -1.075 local terms energy: -268.083389 where: bonds (distance) C4'-P energy: -66.424 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 551 Temperature: 0.900000 Total energy: -1229.630167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.630167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.191076 (E_RNA) where: Base-Base interactions energy: -838.055 where: short stacking energy: -373.258 Base-Backbone interact. energy: -0.194 local terms energy: -391.942162 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -116.688 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 551 Temperature: 0.950000 Total energy: -1211.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.934315 (E_RNA) where: Base-Base interactions energy: -848.641 where: short stacking energy: -368.587 Base-Backbone interact. energy: 2.738 local terms energy: -366.030960 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -110.247 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 551 Temperature: 1.000000 Total energy: -1156.103809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.103809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.481854 (E_RNA) where: Base-Base interactions energy: -796.982 where: short stacking energy: -343.041 Base-Backbone interact. energy: 0.380 local terms energy: -359.880255 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -104.189 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 551 Temperature: 1.050000 Total energy: -1072.795526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.795526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.286845 (E_RNA) where: Base-Base interactions energy: -744.943 where: short stacking energy: -317.495 Base-Backbone interact. energy: 0.181 local terms energy: -328.524355 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -93.408 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 551 Temperature: 1.100000 Total energy: -1039.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.627409 (E_RNA) where: Base-Base interactions energy: -720.558 where: short stacking energy: -325.754 Base-Backbone interact. energy: -0.331 local terms energy: -318.737964 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -103.593 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 551 Temperature: 1.150000 Total energy: -951.808725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.808725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.529922 (E_RNA) where: Base-Base interactions energy: -646.899 where: short stacking energy: -275.398 Base-Backbone interact. energy: 1.057 local terms energy: -306.688272 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 551 Temperature: 1.200000 Total energy: -866.786966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.426947 (E_RNA) where: Base-Base interactions energy: -566.592 where: short stacking energy: -250.598 Base-Backbone interact. energy: -0.087 local terms energy: -300.748427 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 551 Temperature: 1.250000 Total energy: -829.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.804975 (E_RNA) where: Base-Base interactions energy: -545.032 where: short stacking energy: -238.394 Base-Backbone interact. energy: -0.964 local terms energy: -284.809465 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 551 Temperature: 1.300000 Total energy: -714.047983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.047983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.005491 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -214.499 Base-Backbone interact. energy: 5.335 local terms energy: -268.220324 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 551 Temperature: 1.350000 Total energy: -727.156748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.156748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.358193 (E_RNA) where: Base-Base interactions energy: -477.203 where: short stacking energy: -196.566 Base-Backbone interact. energy: 1.465 local terms energy: -252.620407 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 552 Temperature: 0.900000 Total energy: -1250.113199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.113199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.505070 (E_RNA) where: Base-Base interactions energy: -843.998 where: short stacking energy: -356.213 Base-Backbone interact. energy: -1.960 local terms energy: -404.547010 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -79.986 flat angles C4'-P-C4' energy: -82.270 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -114.689 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 552 Temperature: 0.950000 Total energy: -1191.710822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.710822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.738850 (E_RNA) where: Base-Base interactions energy: -818.992 where: short stacking energy: -361.275 Base-Backbone interact. energy: -0.622 local terms energy: -373.124779 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -58.028 tors. eta vs tors. theta energy: -108.775 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 552 Temperature: 1.000000 Total energy: -1170.102468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.102468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.496192 (E_RNA) where: Base-Base interactions energy: -786.869 where: short stacking energy: -328.823 Base-Backbone interact. energy: -2.499 local terms energy: -381.128332 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -108.530 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 552 Temperature: 1.050000 Total energy: -1108.045195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.045195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.446225 (E_RNA) where: Base-Base interactions energy: -766.615 where: short stacking energy: -321.293 Base-Backbone interact. energy: 0.766 local terms energy: -342.596436 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -94.860 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 552 Temperature: 1.100000 Total energy: -1034.196819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.196819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.760654 (E_RNA) where: Base-Base interactions energy: -687.122 where: short stacking energy: -300.175 Base-Backbone interact. energy: -1.938 local terms energy: -345.700777 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -98.095 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 552 Temperature: 1.150000 Total energy: -1000.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.229801 (E_RNA) where: Base-Base interactions energy: -693.529 where: short stacking energy: -305.080 Base-Backbone interact. energy: -0.779 local terms energy: -307.921217 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 552 Temperature: 1.200000 Total energy: -843.743115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.743115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.432046 (E_RNA) where: Base-Base interactions energy: -568.724 where: short stacking energy: -248.850 Base-Backbone interact. energy: -1.399 local terms energy: -274.309277 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 552 Temperature: 1.250000 Total energy: -788.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.739061 (E_RNA) where: Base-Base interactions energy: -533.048 where: short stacking energy: -217.864 Base-Backbone interact. energy: -0.034 local terms energy: -256.657994 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 552 Temperature: 1.300000 Total energy: -765.986658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.986658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.762851 (E_RNA) where: Base-Base interactions energy: -494.708 where: short stacking energy: -212.440 Base-Backbone interact. energy: -0.661 local terms energy: -271.393146 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 552 Temperature: 1.350000 Total energy: -682.341772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.142517 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -202.073 Base-Backbone interact. energy: 0.616 local terms energy: -247.843953 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 553 Temperature: 0.900000 Total energy: -1226.992452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.992452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.245118 (E_RNA) where: Base-Base interactions energy: -845.362 where: short stacking energy: -351.582 Base-Backbone interact. energy: -3.510 local terms energy: -378.373195 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -108.265 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 553 Temperature: 0.950000 Total energy: -1197.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.694163 (E_RNA) where: Base-Base interactions energy: -826.891 where: short stacking energy: -357.988 Base-Backbone interact. energy: -1.225 local terms energy: -370.578038 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -110.364 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 553 Temperature: 1.000000 Total energy: -1155.939925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.939925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.440106 (E_RNA) where: Base-Base interactions energy: -795.173 where: short stacking energy: -330.070 Base-Backbone interact. energy: -2.475 local terms energy: -358.792403 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -105.054 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 553 Temperature: 1.050000 Total energy: -1034.213335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.213335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.789625 (E_RNA) where: Base-Base interactions energy: -695.491 where: short stacking energy: -318.571 Base-Backbone interact. energy: -1.169 local terms energy: -338.129920 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -76.037 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -95.552 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 553 Temperature: 1.100000 Total energy: -1064.887084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.887084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.337770 (E_RNA) where: Base-Base interactions energy: -721.677 where: short stacking energy: -307.559 Base-Backbone interact. energy: 0.217 local terms energy: -343.877504 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -70.592 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 553 Temperature: 1.150000 Total energy: -989.833621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.833621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.380721 (E_RNA) where: Base-Base interactions energy: -666.200 where: short stacking energy: -283.134 Base-Backbone interact. energy: 0.409 local terms energy: -324.590620 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 553 Temperature: 1.200000 Total energy: -882.067426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.067426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.535222 (E_RNA) where: Base-Base interactions energy: -587.400 where: short stacking energy: -244.755 Base-Backbone interact. energy: 0.214 local terms energy: -295.348755 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -71.079 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 553 Temperature: 1.250000 Total energy: -802.750513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.750513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.835753 (E_RNA) where: Base-Base interactions energy: -517.004 where: short stacking energy: -222.697 Base-Backbone interact. energy: -1.066 local terms energy: -286.765142 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 553 Temperature: 1.300000 Total energy: -781.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.613297 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -228.552 Base-Backbone interact. energy: -0.552 local terms energy: -264.430922 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 553 Temperature: 1.350000 Total energy: -685.899196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.899196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.255614 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -189.160 Base-Backbone interact. energy: 0.883 local terms energy: -257.885531 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 554 Temperature: 0.900000 Total energy: -1222.834298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.834298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.106782 (E_RNA) where: Base-Base interactions energy: -853.349 where: short stacking energy: -360.362 Base-Backbone interact. energy: -0.335 local terms energy: -369.422055 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -57.298 tors. eta vs tors. theta energy: -107.743 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 554 Temperature: 0.950000 Total energy: -1216.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.296360 (E_RNA) where: Base-Base interactions energy: -831.266 where: short stacking energy: -363.062 Base-Backbone interact. energy: -0.134 local terms energy: -385.896245 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -54.950 tors. eta vs tors. theta energy: -115.425 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 554 Temperature: 1.000000 Total energy: -1168.407950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.407950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.988874 (E_RNA) where: Base-Base interactions energy: -809.161 where: short stacking energy: -343.423 Base-Backbone interact. energy: -3.043 local terms energy: -356.784689 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 554 Temperature: 1.050000 Total energy: -1032.378177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.378177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.172774 (E_RNA) where: Base-Base interactions energy: -689.812 where: short stacking energy: -308.170 Base-Backbone interact. energy: 2.107 local terms energy: -345.467610 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -81.648 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 554 Temperature: 1.100000 Total energy: -1022.061003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.061003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.773867 (E_RNA) where: Base-Base interactions energy: -674.773 where: short stacking energy: -292.146 Base-Backbone interact. energy: -0.458 local terms energy: -347.542596 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -79.838 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -95.545 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 554 Temperature: 1.150000 Total energy: -1036.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.863735 (E_RNA) where: Base-Base interactions energy: -709.231 where: short stacking energy: -303.497 Base-Backbone interact. energy: -1.543 local terms energy: -329.089779 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 554 Temperature: 1.200000 Total energy: -940.629974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.629974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.552451 (E_RNA) where: Base-Base interactions energy: -649.462 where: short stacking energy: -271.673 Base-Backbone interact. energy: -1.219 local terms energy: -290.871724 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 554 Temperature: 1.250000 Total energy: -794.976913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.976913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.458419 (E_RNA) where: Base-Base interactions energy: -529.543 where: short stacking energy: -220.918 Base-Backbone interact. energy: -1.704 local terms energy: -264.211619 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 554 Temperature: 1.300000 Total energy: -763.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.059390 (E_RNA) where: Base-Base interactions energy: -504.231 where: short stacking energy: -203.198 Base-Backbone interact. energy: -0.280 local terms energy: -260.547757 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 554 Temperature: 1.350000 Total energy: -661.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.111289 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -174.177 Base-Backbone interact. energy: -2.156 local terms energy: -240.427902 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 555 Temperature: 0.900000 Total energy: -1222.691208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.691208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.707764 (E_RNA) where: Base-Base interactions energy: -837.189 where: short stacking energy: -356.191 Base-Backbone interact. energy: 0.978 local terms energy: -387.496232 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -113.268 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 555 Temperature: 0.950000 Total energy: -1211.128764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.463873 (E_RNA) where: Base-Base interactions energy: -836.284 where: short stacking energy: -352.192 Base-Backbone interact. energy: -1.603 local terms energy: -373.576617 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -113.982 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 555 Temperature: 1.000000 Total energy: -1158.041571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.041571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.358971 (E_RNA) where: Base-Base interactions energy: -796.229 where: short stacking energy: -346.359 Base-Backbone interact. energy: 0.686 local terms energy: -362.815105 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -107.335 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 555 Temperature: 1.050000 Total energy: -1070.343197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.343197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.658299 (E_RNA) where: Base-Base interactions energy: -731.553 where: short stacking energy: -312.382 Base-Backbone interact. energy: -1.171 local terms energy: -337.934064 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -70.470 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -88.625 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 555 Temperature: 1.100000 Total energy: -1025.645933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.912046 (E_RNA) where: Base-Base interactions energy: -684.806 where: short stacking energy: -290.016 Base-Backbone interact. energy: 0.888 local terms energy: -341.994505 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 555 Temperature: 1.150000 Total energy: -1014.429833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.429833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.554600 (E_RNA) where: Base-Base interactions energy: -700.051 where: short stacking energy: -286.619 Base-Backbone interact. energy: 0.152 local terms energy: -316.656196 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 555 Temperature: 1.200000 Total energy: -956.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.766849 (E_RNA) where: Base-Base interactions energy: -632.687 where: short stacking energy: -274.385 Base-Backbone interact. energy: -1.052 local terms energy: -324.027592 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -87.012 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 555 Temperature: 1.250000 Total energy: -788.105046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.105046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.017808 (E_RNA) where: Base-Base interactions energy: -509.853 where: short stacking energy: -212.602 Base-Backbone interact. energy: -0.392 local terms energy: -278.772749 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 555 Temperature: 1.300000 Total energy: -780.718641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.718641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.527212 (E_RNA) where: Base-Base interactions energy: -511.349 where: short stacking energy: -214.382 Base-Backbone interact. energy: 0.760 local terms energy: -270.939098 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 555 Temperature: 1.350000 Total energy: -660.802670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.802670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.832113 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -181.405 Base-Backbone interact. energy: -0.775 local terms energy: -222.424633 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 556 Temperature: 0.900000 Total energy: -1215.396037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.396037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.978139 (E_RNA) where: Base-Base interactions energy: -827.295 where: short stacking energy: -353.185 Base-Backbone interact. energy: 0.981 local terms energy: -389.663551 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -83.388 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -112.823 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 556 Temperature: 0.950000 Total energy: -1219.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.191252 (E_RNA) where: Base-Base interactions energy: -834.541 where: short stacking energy: -356.201 Base-Backbone interact. energy: -0.301 local terms energy: -385.349544 where: bonds (distance) C4'-P energy: -81.982 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -81.044 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -112.520 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 556 Temperature: 1.000000 Total energy: -1153.604705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.604705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.179597 (E_RNA) where: Base-Base interactions energy: -787.154 where: short stacking energy: -347.978 Base-Backbone interact. energy: -1.271 local terms energy: -365.755535 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -106.183 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 556 Temperature: 1.050000 Total energy: -1072.800395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.800395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.990320 (E_RNA) where: Base-Base interactions energy: -726.216 where: short stacking energy: -310.394 Base-Backbone interact. energy: -0.074 local terms energy: -347.700075 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 556 Temperature: 1.100000 Total energy: -1062.127698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.127698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.642542 (E_RNA) where: Base-Base interactions energy: -724.038 where: short stacking energy: -319.445 Base-Backbone interact. energy: -1.244 local terms energy: -337.361086 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -92.991 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 556 Temperature: 1.150000 Total energy: -986.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.908904 (E_RNA) where: Base-Base interactions energy: -690.553 where: short stacking energy: -290.443 Base-Backbone interact. energy: -0.267 local terms energy: -296.089024 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 556 Temperature: 1.200000 Total energy: -953.000871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.000871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.724773 (E_RNA) where: Base-Base interactions energy: -635.816 where: short stacking energy: -272.030 Base-Backbone interact. energy: -1.027 local terms energy: -316.882395 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -79.301 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 556 Temperature: 1.250000 Total energy: -796.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.908036 (E_RNA) where: Base-Base interactions energy: -533.700 where: short stacking energy: -230.794 Base-Backbone interact. energy: -1.127 local terms energy: -262.080862 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 556 Temperature: 1.300000 Total energy: -760.039717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.039717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020482 (E_RNA) where: Base-Base interactions energy: -502.500 where: short stacking energy: -227.155 Base-Backbone interact. energy: -1.247 local terms energy: -259.273487 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 556 Temperature: 1.350000 Total energy: -695.151021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.151021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.714509 (E_RNA) where: Base-Base interactions energy: -457.855 where: short stacking energy: -195.801 Base-Backbone interact. energy: 0.976 local terms energy: -241.835743 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 557 Temperature: 0.900000 Total energy: -1247.505018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.505018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.950659 (E_RNA) where: Base-Base interactions energy: -859.279 where: short stacking energy: -373.753 Base-Backbone interact. energy: -0.752 local terms energy: -387.919237 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -120.548 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 557 Temperature: 0.950000 Total energy: -1207.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.533616 (E_RNA) where: Base-Base interactions energy: -848.376 where: short stacking energy: -362.609 Base-Backbone interact. energy: -0.987 local terms energy: -358.170314 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -106.894 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 557 Temperature: 1.000000 Total energy: -1157.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.185497 (E_RNA) where: Base-Base interactions energy: -788.885 where: short stacking energy: -340.881 Base-Backbone interact. energy: 0.006 local terms energy: -369.306251 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -102.562 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 557 Temperature: 1.050000 Total energy: -1090.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.925473 (E_RNA) where: Base-Base interactions energy: -733.413 where: short stacking energy: -319.176 Base-Backbone interact. energy: -0.764 local terms energy: -356.747840 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -74.277 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -101.192 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 557 Temperature: 1.100000 Total energy: -1041.753319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.753319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.955956 (E_RNA) where: Base-Base interactions energy: -721.750 where: short stacking energy: -308.553 Base-Backbone interact. energy: -1.581 local terms energy: -318.624994 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -87.872 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 557 Temperature: 1.150000 Total energy: -1002.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.596251 (E_RNA) where: Base-Base interactions energy: -681.987 where: short stacking energy: -296.547 Base-Backbone interact. energy: 1.180 local terms energy: -321.789582 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -84.139 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 557 Temperature: 1.200000 Total energy: -973.143018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.297798 (E_RNA) where: Base-Base interactions energy: -647.383 where: short stacking energy: -288.826 Base-Backbone interact. energy: -1.573 local terms energy: -325.342174 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 557 Temperature: 1.250000 Total energy: -813.524821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.524821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.637391 (E_RNA) where: Base-Base interactions energy: -525.542 where: short stacking energy: -243.538 Base-Backbone interact. energy: -0.728 local terms energy: -292.367221 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 557 Temperature: 1.300000 Total energy: -780.287262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.287262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.626230 (E_RNA) where: Base-Base interactions energy: -509.637 where: short stacking energy: -220.914 Base-Backbone interact. energy: -4.345 local terms energy: -271.644585 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 557 Temperature: 1.350000 Total energy: -658.050438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.050438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.578819 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -190.099 Base-Backbone interact. energy: -0.159 local terms energy: -226.646542 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 558 Temperature: 0.900000 Total energy: -1237.678545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.678545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.028999 (E_RNA) where: Base-Base interactions energy: -843.137 where: short stacking energy: -357.493 Base-Backbone interact. energy: -0.276 local terms energy: -394.616834 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -115.372 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 558 Temperature: 0.950000 Total energy: -1204.666580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.666580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.381441 (E_RNA) where: Base-Base interactions energy: -842.952 where: short stacking energy: -353.502 Base-Backbone interact. energy: 2.321 local terms energy: -364.749624 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 558 Temperature: 1.000000 Total energy: -1146.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.787042 (E_RNA) where: Base-Base interactions energy: -771.435 where: short stacking energy: -339.114 Base-Backbone interact. energy: -0.708 local terms energy: -374.644362 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -106.195 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 558 Temperature: 1.050000 Total energy: -1080.028040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.028040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.504119 (E_RNA) where: Base-Base interactions energy: -750.945 where: short stacking energy: -324.561 Base-Backbone interact. energy: 2.514 local terms energy: -332.073517 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 558 Temperature: 1.100000 Total energy: -1028.946837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.946837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.306993 (E_RNA) where: Base-Base interactions energy: -705.177 where: short stacking energy: -272.834 Base-Backbone interact. energy: 1.311 local terms energy: -325.440712 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 558 Temperature: 1.150000 Total energy: -980.201139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.201139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.876046 (E_RNA) where: Base-Base interactions energy: -667.066 where: short stacking energy: -289.496 Base-Backbone interact. energy: -2.763 local terms energy: -311.046725 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 558 Temperature: 1.200000 Total energy: -970.577439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.577439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.002515 (E_RNA) where: Base-Base interactions energy: -661.624 where: short stacking energy: -294.895 Base-Backbone interact. energy: -1.803 local terms energy: -307.575573 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -81.490 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 558 Temperature: 1.250000 Total energy: -807.867340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.867340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.358619 (E_RNA) where: Base-Base interactions energy: -533.057 where: short stacking energy: -227.126 Base-Backbone interact. energy: 1.430 local terms energy: -276.732021 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 558 Temperature: 1.300000 Total energy: -736.406288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.406288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.104034 (E_RNA) where: Base-Base interactions energy: -484.086 where: short stacking energy: -206.991 Base-Backbone interact. energy: -2.480 local terms energy: -250.537674 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 558 Temperature: 1.350000 Total energy: -681.445642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.445642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.902006 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -194.684 Base-Backbone interact. energy: -1.277 local terms energy: -240.926221 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 559 Temperature: 0.900000 Total energy: -1243.143485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.143485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.758572 (E_RNA) where: Base-Base interactions energy: -852.322 where: short stacking energy: -375.445 Base-Backbone interact. energy: -1.104 local terms energy: -390.332662 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -83.282 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -111.836 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 559 Temperature: 0.950000 Total energy: -1211.349460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.349460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.696325 (E_RNA) where: Base-Base interactions energy: -825.588 where: short stacking energy: -345.485 Base-Backbone interact. energy: 0.564 local terms energy: -386.672823 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -115.598 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 559 Temperature: 1.000000 Total energy: -1135.452584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.452584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.885941 (E_RNA) where: Base-Base interactions energy: -774.558 where: short stacking energy: -339.108 Base-Backbone interact. energy: -1.873 local terms energy: -359.454705 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 559 Temperature: 1.050000 Total energy: -1096.085584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.085584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.756643 (E_RNA) where: Base-Base interactions energy: -759.634 where: short stacking energy: -334.376 Base-Backbone interact. energy: -1.397 local terms energy: -335.724796 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -103.426 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 559 Temperature: 1.100000 Total energy: -1027.546303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.546303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.451039 (E_RNA) where: Base-Base interactions energy: -684.292 where: short stacking energy: -313.818 Base-Backbone interact. energy: -1.971 local terms energy: -342.187962 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -95.139 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 559 Temperature: 1.150000 Total energy: -1013.459386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.096708 (E_RNA) where: Base-Base interactions energy: -692.795 where: short stacking energy: -302.961 Base-Backbone interact. energy: -0.547 local terms energy: -320.755586 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -92.974 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 559 Temperature: 1.200000 Total energy: -947.560692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.560692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.957052 (E_RNA) where: Base-Base interactions energy: -649.414 where: short stacking energy: -271.693 Base-Backbone interact. energy: 3.486 local terms energy: -302.028810 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 559 Temperature: 1.250000 Total energy: -846.006890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.006890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.519841 (E_RNA) where: Base-Base interactions energy: -559.950 where: short stacking energy: -247.338 Base-Backbone interact. energy: 1.694 local terms energy: -288.264077 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -70.675 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 559 Temperature: 1.300000 Total energy: -765.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.588673 (E_RNA) where: Base-Base interactions energy: -521.521 where: short stacking energy: -221.967 Base-Backbone interact. energy: 2.489 local terms energy: -251.556321 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 559 Temperature: 1.350000 Total energy: -663.976923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.976923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.499493 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.040 local terms energy: -243.087268 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 560 Temperature: 0.900000 Total energy: -1233.472219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.472219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.922399 (E_RNA) where: Base-Base interactions energy: -840.712 where: short stacking energy: -368.975 Base-Backbone interact. energy: -1.704 local terms energy: -391.506711 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -84.541 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -116.707 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 560 Temperature: 0.950000 Total energy: -1219.475148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.475148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.773358 (E_RNA) where: Base-Base interactions energy: -838.094 where: short stacking energy: -359.723 Base-Backbone interact. energy: -1.172 local terms energy: -381.507573 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -82.185 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 560 Temperature: 1.000000 Total energy: -1115.356931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.356931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.839952 (E_RNA) where: Base-Base interactions energy: -737.553 where: short stacking energy: -322.619 Base-Backbone interact. energy: 0.308 local terms energy: -378.595243 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -83.972 flat angles P-C4'-P energy: -57.466 tors. eta vs tors. theta energy: -100.060 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 560 Temperature: 1.050000 Total energy: -1069.650809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.919010 (E_RNA) where: Base-Base interactions energy: -723.782 where: short stacking energy: -312.959 Base-Backbone interact. energy: 0.068 local terms energy: -346.204330 where: bonds (distance) C4'-P energy: -69.509 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -99.900 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 560 Temperature: 1.100000 Total energy: -1018.529794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.529794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.203389 (E_RNA) where: Base-Base interactions energy: -692.266 where: short stacking energy: -288.121 Base-Backbone interact. energy: 0.688 local terms energy: -327.625079 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -88.274 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 560 Temperature: 1.150000 Total energy: -977.119948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.119948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.287225 (E_RNA) where: Base-Base interactions energy: -660.629 where: short stacking energy: -269.616 Base-Backbone interact. energy: -1.302 local terms energy: -315.356352 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 560 Temperature: 1.200000 Total energy: -961.491540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.491540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.974087 (E_RNA) where: Base-Base interactions energy: -639.354 where: short stacking energy: -266.739 Base-Backbone interact. energy: -1.247 local terms energy: -321.372988 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 560 Temperature: 1.250000 Total energy: -847.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.368757 (E_RNA) where: Base-Base interactions energy: -565.097 where: short stacking energy: -246.018 Base-Backbone interact. energy: 2.379 local terms energy: -285.650964 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 560 Temperature: 1.300000 Total energy: -770.712082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.712082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.839205 (E_RNA) where: Base-Base interactions energy: -509.823 where: short stacking energy: -213.595 Base-Backbone interact. energy: -0.469 local terms energy: -261.547416 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 560 Temperature: 1.350000 Total energy: -671.126455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.126455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.387064 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -184.283 Base-Backbone interact. energy: 1.329 local terms energy: -248.332651 where: bonds (distance) C4'-P energy: -67.729 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 561 Temperature: 0.900000 Total energy: -1242.611870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.611870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.413798 (E_RNA) where: Base-Base interactions energy: -866.530 where: short stacking energy: -374.157 Base-Backbone interact. energy: -0.855 local terms energy: -376.028493 where: bonds (distance) C4'-P energy: -69.207 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -79.349 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -109.956 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 561 Temperature: 0.950000 Total energy: -1202.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.266719 (E_RNA) where: Base-Base interactions energy: -808.203 where: short stacking energy: -348.833 Base-Backbone interact. energy: -1.804 local terms energy: -393.259985 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -83.610 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -113.368 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 561 Temperature: 1.000000 Total energy: -1094.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.841516 (E_RNA) where: Base-Base interactions energy: -726.774 where: short stacking energy: -327.025 Base-Backbone interact. energy: 0.531 local terms energy: -369.597617 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -99.989 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 561 Temperature: 1.050000 Total energy: -1090.250612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.250612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.441285 (E_RNA) where: Base-Base interactions energy: -732.242 where: short stacking energy: -313.576 Base-Backbone interact. energy: -1.544 local terms energy: -357.655157 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -101.624 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 561 Temperature: 1.100000 Total energy: -994.587473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.587473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.382264 (E_RNA) where: Base-Base interactions energy: -680.297 where: short stacking energy: -314.238 Base-Backbone interact. energy: -0.708 local terms energy: -314.377520 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -87.740 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 561 Temperature: 1.150000 Total energy: -967.202508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.202508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.477741 (E_RNA) where: Base-Base interactions energy: -659.730 where: short stacking energy: -284.282 Base-Backbone interact. energy: -0.966 local terms energy: -307.781895 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 561 Temperature: 1.200000 Total energy: -907.854021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.854021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.563850 (E_RNA) where: Base-Base interactions energy: -603.071 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.601 local terms energy: -303.891674 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 561 Temperature: 1.250000 Total energy: -836.163120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.163120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.246743 (E_RNA) where: Base-Base interactions energy: -548.466 where: short stacking energy: -219.798 Base-Backbone interact. energy: -1.957 local terms energy: -286.824335 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 561 Temperature: 1.300000 Total energy: -779.134861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.742147 (E_RNA) where: Base-Base interactions energy: -511.735 where: short stacking energy: -200.534 Base-Backbone interact. energy: -1.692 local terms energy: -266.315308 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 561 Temperature: 1.350000 Total energy: -685.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.517391 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -200.825 Base-Backbone interact. energy: 2.034 local terms energy: -254.271638 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 562 Temperature: 0.900000 Total energy: -1237.047159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.368994 (E_RNA) where: Base-Base interactions energy: -863.078 where: short stacking energy: -381.567 Base-Backbone interact. energy: -1.137 local terms energy: -373.154658 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -117.710 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 562 Temperature: 0.950000 Total energy: -1195.523160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.523160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.108257 (E_RNA) where: Base-Base interactions energy: -826.639 where: short stacking energy: -344.919 Base-Backbone interact. energy: -3.103 local terms energy: -366.366403 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 562 Temperature: 1.000000 Total energy: -1090.470480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.470480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.778438 (E_RNA) where: Base-Base interactions energy: -751.789 where: short stacking energy: -319.608 Base-Backbone interact. energy: 5.248 local terms energy: -344.237324 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -104.952 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 562 Temperature: 1.050000 Total energy: -1072.647308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.647308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.984240 (E_RNA) where: Base-Base interactions energy: -734.330 where: short stacking energy: -316.048 Base-Backbone interact. energy: -0.435 local terms energy: -338.219826 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -95.753 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 562 Temperature: 1.100000 Total energy: -1024.206466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.206466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.877595 (E_RNA) where: Base-Base interactions energy: -693.689 where: short stacking energy: -307.971 Base-Backbone interact. energy: -0.959 local terms energy: -330.230272 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 562 Temperature: 1.150000 Total energy: -979.675588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.675588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.814281 (E_RNA) where: Base-Base interactions energy: -660.412 where: short stacking energy: -296.724 Base-Backbone interact. energy: 0.364 local terms energy: -320.765955 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 562 Temperature: 1.200000 Total energy: -927.141152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.141152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.710561 (E_RNA) where: Base-Base interactions energy: -639.897 where: short stacking energy: -295.328 Base-Backbone interact. energy: -2.703 local terms energy: -285.110537 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 562 Temperature: 1.250000 Total energy: -794.736689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.828183 (E_RNA) where: Base-Base interactions energy: -504.798 where: short stacking energy: -209.339 Base-Backbone interact. energy: -1.754 local terms energy: -289.276272 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 562 Temperature: 1.300000 Total energy: -790.558807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.558807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.890437 (E_RNA) where: Base-Base interactions energy: -524.392 where: short stacking energy: -229.174 Base-Backbone interact. energy: -2.045 local terms energy: -268.453946 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 562 Temperature: 1.350000 Total energy: -695.371644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.371644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.921101 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -197.662 Base-Backbone interact. energy: 0.490 local terms energy: -248.483386 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 563 Temperature: 0.900000 Total energy: -1232.559337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.559337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.616434 (E_RNA) where: Base-Base interactions energy: -830.115 where: short stacking energy: -377.462 Base-Backbone interact. energy: 0.307 local terms energy: -402.808205 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -87.593 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -115.302 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 563 Temperature: 0.950000 Total energy: -1205.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.952157 (E_RNA) where: Base-Base interactions energy: -826.031 where: short stacking energy: -364.593 Base-Backbone interact. energy: 0.361 local terms energy: -380.281970 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -115.785 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 563 Temperature: 1.000000 Total energy: -1084.267083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.267083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.563060 (E_RNA) where: Base-Base interactions energy: -742.771 where: short stacking energy: -318.232 Base-Backbone interact. energy: -1.070 local terms energy: -340.722862 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 563 Temperature: 1.050000 Total energy: -1052.837527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.837527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.518366 (E_RNA) where: Base-Base interactions energy: -720.645 where: short stacking energy: -315.075 Base-Backbone interact. energy: 0.096 local terms energy: -332.968825 where: bonds (distance) C4'-P energy: -70.990 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 563 Temperature: 1.100000 Total energy: -1007.124243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.124243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.497767 (E_RNA) where: Base-Base interactions energy: -685.154 where: short stacking energy: -280.849 Base-Backbone interact. energy: -1.259 local terms energy: -321.085199 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 563 Temperature: 1.150000 Total energy: -963.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.129473 (E_RNA) where: Base-Base interactions energy: -653.178 where: short stacking energy: -274.109 Base-Backbone interact. energy: -2.068 local terms energy: -308.883586 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -77.679 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 563 Temperature: 1.200000 Total energy: -955.869084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.869084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.320368 (E_RNA) where: Base-Base interactions energy: -648.376 where: short stacking energy: -275.581 Base-Backbone interact. energy: 1.441 local terms energy: -311.385553 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 563 Temperature: 1.250000 Total energy: -792.439112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.439112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.177290 (E_RNA) where: Base-Base interactions energy: -522.971 where: short stacking energy: -216.207 Base-Backbone interact. energy: 1.584 local terms energy: -272.790652 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 563 Temperature: 1.300000 Total energy: -783.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.588692 (E_RNA) where: Base-Base interactions energy: -535.911 where: short stacking energy: -219.658 Base-Backbone interact. energy: 4.063 local terms energy: -251.741012 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 563 Temperature: 1.350000 Total energy: -665.392588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.392588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.286340 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -188.458 Base-Backbone interact. energy: -2.544 local terms energy: -243.074405 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 564 Temperature: 0.900000 Total energy: -1231.222803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.222803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.578460 (E_RNA) where: Base-Base interactions energy: -832.317 where: short stacking energy: -359.728 Base-Backbone interact. energy: -1.889 local terms energy: -397.372512 where: bonds (distance) C4'-P energy: -73.187 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -81.829 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -117.669 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 564 Temperature: 0.950000 Total energy: -1203.352351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.352351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.424092 (E_RNA) where: Base-Base interactions energy: -808.944 where: short stacking energy: -344.227 Base-Backbone interact. energy: -2.705 local terms energy: -392.775526 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -72.277 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -59.969 tors. eta vs tors. theta energy: -115.164 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 564 Temperature: 1.000000 Total energy: -1127.587691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.587691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.058544 (E_RNA) where: Base-Base interactions energy: -781.421 where: short stacking energy: -327.547 Base-Backbone interact. energy: 0.452 local terms energy: -347.089322 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 564 Temperature: 1.050000 Total energy: -1057.703164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.703164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.367180 (E_RNA) where: Base-Base interactions energy: -709.046 where: short stacking energy: -317.884 Base-Backbone interact. energy: -1.501 local terms energy: -347.820450 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 564 Temperature: 1.100000 Total energy: -989.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.888188 (E_RNA) where: Base-Base interactions energy: -658.835 where: short stacking energy: -289.805 Base-Backbone interact. energy: -1.678 local terms energy: -329.375427 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 564 Temperature: 1.150000 Total energy: -979.300157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.300157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.245944 (E_RNA) where: Base-Base interactions energy: -657.299 where: short stacking energy: -284.599 Base-Backbone interact. energy: -2.568 local terms energy: -320.379169 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 564 Temperature: 1.200000 Total energy: -918.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.935823 (E_RNA) where: Base-Base interactions energy: -625.089 where: short stacking energy: -277.314 Base-Backbone interact. energy: -1.127 local terms energy: -293.720179 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 564 Temperature: 1.250000 Total energy: -772.098805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.098805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.110553 (E_RNA) where: Base-Base interactions energy: -511.879 where: short stacking energy: -217.634 Base-Backbone interact. energy: -0.858 local terms energy: -260.372954 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 564 Temperature: 1.300000 Total energy: -705.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.197365 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -224.977 Base-Backbone interact. energy: -1.592 local terms energy: -239.097087 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 564 Temperature: 1.350000 Total energy: -772.862278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.862278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.779181 (E_RNA) where: Base-Base interactions energy: -534.848 where: short stacking energy: -220.939 Base-Backbone interact. energy: -2.698 local terms energy: -236.233013 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 565 Temperature: 0.900000 Total energy: -1234.580915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.580915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.956792 (E_RNA) where: Base-Base interactions energy: -838.045 where: short stacking energy: -362.885 Base-Backbone interact. energy: -0.732 local terms energy: -396.179748 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -115.457 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 565 Temperature: 0.950000 Total energy: -1210.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.993323 (E_RNA) where: Base-Base interactions energy: -842.494 where: short stacking energy: -365.490 Base-Backbone interact. energy: -0.062 local terms energy: -368.437366 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -115.037 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 565 Temperature: 1.000000 Total energy: -1126.290990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.290990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.840086 (E_RNA) where: Base-Base interactions energy: -769.696 where: short stacking energy: -324.206 Base-Backbone interact. energy: -1.094 local terms energy: -356.050023 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -96.300 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 565 Temperature: 1.050000 Total energy: -1049.714489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.714489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.068374 (E_RNA) where: Base-Base interactions energy: -713.263 where: short stacking energy: -309.772 Base-Backbone interact. energy: -0.362 local terms energy: -336.443161 where: bonds (distance) C4'-P energy: -69.312 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 565 Temperature: 1.100000 Total energy: -1015.857496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.857496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.269575 (E_RNA) where: Base-Base interactions energy: -677.453 where: short stacking energy: -301.999 Base-Backbone interact. energy: -1.263 local terms energy: -337.554080 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -97.136 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 565 Temperature: 1.150000 Total energy: -943.273902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.273902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.090251 (E_RNA) where: Base-Base interactions energy: -626.983 where: short stacking energy: -272.215 Base-Backbone interact. energy: -0.588 local terms energy: -317.519610 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -80.185 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 565 Temperature: 1.200000 Total energy: -939.003048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.003048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.287438 (E_RNA) where: Base-Base interactions energy: -620.073 where: short stacking energy: -281.982 Base-Backbone interact. energy: 1.278 local terms energy: -321.493148 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 565 Temperature: 1.250000 Total energy: -816.214466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.214466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.676322 (E_RNA) where: Base-Base interactions energy: -535.133 where: short stacking energy: -229.548 Base-Backbone interact. energy: 0.432 local terms energy: -281.975407 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 565 Temperature: 1.300000 Total energy: -704.297285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.204510 (E_RNA) where: Base-Base interactions energy: -457.771 where: short stacking energy: -192.008 Base-Backbone interact. energy: 0.507 local terms energy: -247.940634 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 565 Temperature: 1.350000 Total energy: -761.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.488008 (E_RNA) where: Base-Base interactions energy: -505.749 where: short stacking energy: -202.514 Base-Backbone interact. energy: -0.160 local terms energy: -258.579089 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 566 Temperature: 0.900000 Total energy: -1238.375112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.375112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.279266 (E_RNA) where: Base-Base interactions energy: -844.379 where: short stacking energy: -365.400 Base-Backbone interact. energy: -0.830 local terms energy: -394.070197 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 566 Temperature: 0.950000 Total energy: -1251.539102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.539102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.417384 (E_RNA) where: Base-Base interactions energy: -866.700 where: short stacking energy: -357.719 Base-Backbone interact. energy: -2.019 local terms energy: -383.698067 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -113.493 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 566 Temperature: 1.000000 Total energy: -1090.542006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.542006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.519800 (E_RNA) where: Base-Base interactions energy: -708.744 where: short stacking energy: -315.514 Base-Backbone interact. energy: -0.680 local terms energy: -382.095799 where: bonds (distance) C4'-P energy: -75.452 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -79.754 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 566 Temperature: 1.050000 Total energy: -1051.516286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.516286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.135427 (E_RNA) where: Base-Base interactions energy: -709.729 where: short stacking energy: -304.753 Base-Backbone interact. energy: -0.239 local terms energy: -342.167169 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 566 Temperature: 1.100000 Total energy: -1003.163582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.163582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.553789 (E_RNA) where: Base-Base interactions energy: -673.876 where: short stacking energy: -284.405 Base-Backbone interact. energy: -3.041 local terms energy: -327.636780 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 566 Temperature: 1.150000 Total energy: -948.226007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.226007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.287722 (E_RNA) where: Base-Base interactions energy: -614.683 where: short stacking energy: -268.087 Base-Backbone interact. energy: 0.390 local terms energy: -335.994588 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -87.128 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 566 Temperature: 1.200000 Total energy: -928.824106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.824106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.246718 (E_RNA) where: Base-Base interactions energy: -618.772 where: short stacking energy: -263.973 Base-Backbone interact. energy: -0.337 local terms energy: -310.137366 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 566 Temperature: 1.250000 Total energy: -795.921944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.921944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.465047 (E_RNA) where: Base-Base interactions energy: -510.932 where: short stacking energy: -227.699 Base-Backbone interact. energy: 0.583 local terms energy: -287.115400 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 566 Temperature: 1.300000 Total energy: -796.861638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.861638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.693289 (E_RNA) where: Base-Base interactions energy: -526.792 where: short stacking energy: -228.656 Base-Backbone interact. energy: 2.563 local terms energy: -273.464287 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 566 Temperature: 1.350000 Total energy: -671.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.404747 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -191.312 Base-Backbone interact. energy: -0.089 local terms energy: -244.360493 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 567 Temperature: 0.900000 Total energy: -1241.223381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.223381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.461806 (E_RNA) where: Base-Base interactions energy: -841.884 where: short stacking energy: -364.375 Base-Backbone interact. energy: -0.634 local terms energy: -398.943877 where: bonds (distance) C4'-P energy: -77.748 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -110.865 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 567 Temperature: 0.950000 Total energy: -1236.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.497447 (E_RNA) where: Base-Base interactions energy: -853.496 where: short stacking energy: -360.182 Base-Backbone interact. energy: 1.674 local terms energy: -385.674810 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -118.016 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 567 Temperature: 1.000000 Total energy: -1066.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.538350 (E_RNA) where: Base-Base interactions energy: -732.238 where: short stacking energy: -324.843 Base-Backbone interact. energy: -0.971 local terms energy: -333.329096 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -73.520 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -95.762 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 567 Temperature: 1.050000 Total energy: -1075.018425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.018425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.775310 (E_RNA) where: Base-Base interactions energy: -721.759 where: short stacking energy: -341.150 Base-Backbone interact. energy: -1.055 local terms energy: -352.961412 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -96.956 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 567 Temperature: 1.100000 Total energy: -1003.009055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.009055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.082280 (E_RNA) where: Base-Base interactions energy: -679.010 where: short stacking energy: -282.672 Base-Backbone interact. energy: -0.744 local terms energy: -324.328423 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 567 Temperature: 1.150000 Total energy: -987.069419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.069419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.831471 (E_RNA) where: Base-Base interactions energy: -676.276 where: short stacking energy: -294.021 Base-Backbone interact. energy: -0.352 local terms energy: -311.203033 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 567 Temperature: 1.200000 Total energy: -951.434883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.434883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.299700 (E_RNA) where: Base-Base interactions energy: -624.061 where: short stacking energy: -277.965 Base-Backbone interact. energy: -0.995 local terms energy: -327.244456 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 567 Temperature: 1.250000 Total energy: -835.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.910939 (E_RNA) where: Base-Base interactions energy: -558.576 where: short stacking energy: -226.616 Base-Backbone interact. energy: 1.840 local terms energy: -280.175087 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 567 Temperature: 1.300000 Total energy: -774.814928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.814928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.275558 (E_RNA) where: Base-Base interactions energy: -508.053 where: short stacking energy: -224.673 Base-Backbone interact. energy: -1.596 local terms energy: -266.626690 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 567 Temperature: 1.350000 Total energy: -689.707697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.707697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.217882 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -211.302 Base-Backbone interact. energy: 3.184 local terms energy: -246.088030 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 568 Temperature: 0.900000 Total energy: -1228.520168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.799389 (E_RNA) where: Base-Base interactions energy: -849.474 where: short stacking energy: -372.028 Base-Backbone interact. energy: 0.242 local terms energy: -379.567598 where: bonds (distance) C4'-P energy: -68.012 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -79.633 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -114.750 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 568 Temperature: 0.950000 Total energy: -1223.323250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.323250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.150679 (E_RNA) where: Base-Base interactions energy: -849.856 where: short stacking energy: -358.584 Base-Backbone interact. energy: -0.557 local terms energy: -373.737717 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -79.972 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -114.064 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 568 Temperature: 1.000000 Total energy: -1092.092158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.092158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.642540 (E_RNA) where: Base-Base interactions energy: -742.078 where: short stacking energy: -323.831 Base-Backbone interact. energy: 1.075 local terms energy: -351.640134 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -97.204 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 568 Temperature: 1.050000 Total energy: -1071.394804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.394804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.599946 (E_RNA) where: Base-Base interactions energy: -735.490 where: short stacking energy: -293.464 Base-Backbone interact. energy: -1.689 local terms energy: -334.420769 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -89.205 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 568 Temperature: 1.100000 Total energy: -1003.451941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.451941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.146133 (E_RNA) where: Base-Base interactions energy: -695.852 where: short stacking energy: -293.075 Base-Backbone interact. energy: -0.418 local terms energy: -307.876344 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -96.125 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 568 Temperature: 1.150000 Total energy: -991.275103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.275103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.998586 (E_RNA) where: Base-Base interactions energy: -653.415 where: short stacking energy: -296.195 Base-Backbone interact. energy: -0.833 local terms energy: -337.750836 where: bonds (distance) C4'-P energy: -70.100 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 568 Temperature: 1.200000 Total energy: -976.144984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.333042 (E_RNA) where: Base-Base interactions energy: -648.679 where: short stacking energy: -277.913 Base-Backbone interact. energy: -0.153 local terms energy: -327.500868 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -48.997 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 568 Temperature: 1.250000 Total energy: -888.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.760219 (E_RNA) where: Base-Base interactions energy: -603.614 where: short stacking energy: -238.825 Base-Backbone interact. energy: -0.595 local terms energy: -286.550975 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 568 Temperature: 1.300000 Total energy: -759.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.967108 (E_RNA) where: Base-Base interactions energy: -504.665 where: short stacking energy: -210.552 Base-Backbone interact. energy: 1.147 local terms energy: -256.448899 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 568 Temperature: 1.350000 Total energy: -670.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.694533 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -202.044 Base-Backbone interact. energy: 0.638 local terms energy: -257.596551 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 569 Temperature: 0.900000 Total energy: -1244.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.689533 (E_RNA) where: Base-Base interactions energy: -856.307 where: short stacking energy: -371.354 Base-Backbone interact. energy: 2.570 local terms energy: -390.952395 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -119.722 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 569 Temperature: 0.950000 Total energy: -1244.554015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.554015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.677484 (E_RNA) where: Base-Base interactions energy: -857.471 where: short stacking energy: -360.513 Base-Backbone interact. energy: -1.375 local terms energy: -385.831537 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -112.448 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 569 Temperature: 1.000000 Total energy: -1105.564232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.564232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.860095 (E_RNA) where: Base-Base interactions energy: -754.709 where: short stacking energy: -331.393 Base-Backbone interact. energy: 1.938 local terms energy: -353.089340 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -91.607 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 569 Temperature: 1.050000 Total energy: -1068.361983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.361983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.975175 (E_RNA) where: Base-Base interactions energy: -741.869 where: short stacking energy: -313.199 Base-Backbone interact. energy: -1.693 local terms energy: -325.412429 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -87.603 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 569 Temperature: 1.100000 Total energy: -1023.181226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.181226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.004350 (E_RNA) where: Base-Base interactions energy: -682.880 where: short stacking energy: -297.764 Base-Backbone interact. energy: -0.614 local terms energy: -341.510133 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 569 Temperature: 1.150000 Total energy: -941.155976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.155976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.074594 (E_RNA) where: Base-Base interactions energy: -620.574 where: short stacking energy: -274.343 Base-Backbone interact. energy: 0.174 local terms energy: -321.674439 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 569 Temperature: 1.200000 Total energy: -956.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.638487 (E_RNA) where: Base-Base interactions energy: -631.819 where: short stacking energy: -283.362 Base-Backbone interact. energy: -0.489 local terms energy: -325.331254 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 569 Temperature: 1.250000 Total energy: -942.451417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.451417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.639093 (E_RNA) where: Base-Base interactions energy: -660.518 where: short stacking energy: -276.316 Base-Backbone interact. energy: -1.247 local terms energy: -280.874484 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 569 Temperature: 1.300000 Total energy: -753.914077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.196217 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -197.482 Base-Backbone interact. energy: -1.308 local terms energy: -264.583477 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 569 Temperature: 1.350000 Total energy: -668.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259376 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -187.701 Base-Backbone interact. energy: -1.294 local terms energy: -248.493117 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 570 Temperature: 0.900000 Total energy: -1232.155347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.155347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.827202 (E_RNA) where: Base-Base interactions energy: -837.803 where: short stacking energy: -356.221 Base-Backbone interact. energy: -1.194 local terms energy: -393.829763 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -58.059 tors. eta vs tors. theta energy: -112.539 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 570 Temperature: 0.950000 Total energy: -1235.196830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.196830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.016514 (E_RNA) where: Base-Base interactions energy: -851.422 where: short stacking energy: -363.902 Base-Backbone interact. energy: -3.033 local terms energy: -381.562306 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -54.489 tors. eta vs tors. theta energy: -115.162 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 570 Temperature: 1.000000 Total energy: -1083.101301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.101301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.451061 (E_RNA) where: Base-Base interactions energy: -729.448 where: short stacking energy: -325.232 Base-Backbone interact. energy: -0.663 local terms energy: -353.339974 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -86.587 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 570 Temperature: 1.050000 Total energy: -1075.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.606688 (E_RNA) where: Base-Base interactions energy: -728.338 where: short stacking energy: -308.124 Base-Backbone interact. energy: 1.016 local terms energy: -348.285004 where: bonds (distance) C4'-P energy: -67.532 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -95.498 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 570 Temperature: 1.100000 Total energy: -1026.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.927299 (E_RNA) where: Base-Base interactions energy: -694.744 where: short stacking energy: -310.559 Base-Backbone interact. energy: -0.214 local terms energy: -332.969172 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -95.000 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 570 Temperature: 1.150000 Total energy: -911.898513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.898513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.289421 (E_RNA) where: Base-Base interactions energy: -598.962 where: short stacking energy: -254.377 Base-Backbone interact. energy: 0.451 local terms energy: -313.778421 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 570 Temperature: 1.200000 Total energy: -970.219599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.219599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.112618 (E_RNA) where: Base-Base interactions energy: -637.020 where: short stacking energy: -265.461 Base-Backbone interact. energy: -1.434 local terms energy: -332.658990 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -70.844 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 570 Temperature: 1.250000 Total energy: -927.003636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.003636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.441857 (E_RNA) where: Base-Base interactions energy: -606.501 where: short stacking energy: -264.611 Base-Backbone interact. energy: -0.496 local terms energy: -320.445197 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 570 Temperature: 1.300000 Total energy: -778.365971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.365971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.264076 (E_RNA) where: Base-Base interactions energy: -534.878 where: short stacking energy: -227.049 Base-Backbone interact. energy: -0.957 local terms energy: -243.429655 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 570 Temperature: 1.350000 Total energy: -655.026938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.026938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.913154 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -181.829 Base-Backbone interact. energy: -2.338 local terms energy: -226.498180 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 571 Temperature: 0.900000 Total energy: -1231.505258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.505258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.687116 (E_RNA) where: Base-Base interactions energy: -847.285 where: short stacking energy: -358.957 Base-Backbone interact. energy: -0.466 local terms energy: -383.936164 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -86.219 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -111.289 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 571 Temperature: 0.950000 Total energy: -1238.366586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.366586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.142217 (E_RNA) where: Base-Base interactions energy: -856.254 where: short stacking energy: -355.733 Base-Backbone interact. energy: -0.891 local terms energy: -381.997258 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -116.424 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 571 Temperature: 1.000000 Total energy: -1117.753639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.753639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.255473 (E_RNA) where: Base-Base interactions energy: -756.360 where: short stacking energy: -331.130 Base-Backbone interact. energy: 0.688 local terms energy: -362.584065 where: bonds (distance) C4'-P energy: -73.729 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -101.425 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 571 Temperature: 1.050000 Total energy: -1069.119250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.607558 (E_RNA) where: Base-Base interactions energy: -734.018 where: short stacking energy: -302.861 Base-Backbone interact. energy: -0.861 local terms energy: -334.727971 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -69.893 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -93.605 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 571 Temperature: 1.100000 Total energy: -999.968696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.968696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.195112 (E_RNA) where: Base-Base interactions energy: -668.143 where: short stacking energy: -300.276 Base-Backbone interact. energy: -3.230 local terms energy: -328.821373 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 571 Temperature: 1.150000 Total energy: -879.410956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.410956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.963441 (E_RNA) where: Base-Base interactions energy: -590.689 where: short stacking energy: -238.648 Base-Backbone interact. energy: -1.004 local terms energy: -288.270294 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 571 Temperature: 1.200000 Total energy: -900.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.674467 (E_RNA) where: Base-Base interactions energy: -606.537 where: short stacking energy: -275.708 Base-Backbone interact. energy: 1.354 local terms energy: -295.491435 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 571 Temperature: 1.250000 Total energy: -903.501695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.183268 (E_RNA) where: Base-Base interactions energy: -594.137 where: short stacking energy: -265.211 Base-Backbone interact. energy: -0.389 local terms energy: -309.657227 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -81.010 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 571 Temperature: 1.300000 Total energy: -766.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.453520 (E_RNA) where: Base-Base interactions energy: -522.434 where: short stacking energy: -217.588 Base-Backbone interact. energy: -1.789 local terms energy: -243.230649 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 571 Temperature: 1.350000 Total energy: -681.568895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.568895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.678322 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.055 local terms energy: -241.916973 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 572 Temperature: 0.900000 Total energy: -1248.314394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.314394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.740068 (E_RNA) where: Base-Base interactions energy: -860.592 where: short stacking energy: -373.147 Base-Backbone interact. energy: -1.054 local terms energy: -387.094917 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -119.108 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 572 Temperature: 0.950000 Total energy: -1214.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.279736 (E_RNA) where: Base-Base interactions energy: -826.847 where: short stacking energy: -365.933 Base-Backbone interact. energy: -1.287 local terms energy: -387.145270 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -117.501 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 572 Temperature: 1.000000 Total energy: -1131.126884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.126884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.468458 (E_RNA) where: Base-Base interactions energy: -778.402 where: short stacking energy: -339.784 Base-Backbone interact. energy: -1.952 local terms energy: -351.115208 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -100.967 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 572 Temperature: 1.050000 Total energy: -1076.361366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.361366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.470254 (E_RNA) where: Base-Base interactions energy: -721.033 where: short stacking energy: -304.157 Base-Backbone interact. energy: -1.082 local terms energy: -355.356060 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -103.323 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 572 Temperature: 1.100000 Total energy: -1008.454446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.454446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.108486 (E_RNA) where: Base-Base interactions energy: -687.757 where: short stacking energy: -292.873 Base-Backbone interact. energy: -2.162 local terms energy: -321.188776 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 572 Temperature: 1.150000 Total energy: -978.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.467502 (E_RNA) where: Base-Base interactions energy: -661.074 where: short stacking energy: -299.167 Base-Backbone interact. energy: 0.478 local terms energy: -318.871732 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -85.645 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 572 Temperature: 1.200000 Total energy: -942.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.980126 (E_RNA) where: Base-Base interactions energy: -621.359 where: short stacking energy: -276.008 Base-Backbone interact. energy: -0.518 local terms energy: -321.103072 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 572 Temperature: 1.250000 Total energy: -868.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.935131 (E_RNA) where: Base-Base interactions energy: -580.268 where: short stacking energy: -262.240 Base-Backbone interact. energy: 0.681 local terms energy: -289.347605 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 572 Temperature: 1.300000 Total energy: -774.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.889045 (E_RNA) where: Base-Base interactions energy: -517.532 where: short stacking energy: -225.512 Base-Backbone interact. energy: -0.540 local terms energy: -257.817281 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 572 Temperature: 1.350000 Total energy: -668.553854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.553854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.296922 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -186.474 Base-Backbone interact. energy: 0.310 local terms energy: -246.618423 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 573 Temperature: 0.900000 Total energy: -1257.060165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.060165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.314481 (E_RNA) where: Base-Base interactions energy: -871.280 where: short stacking energy: -360.428 Base-Backbone interact. energy: -0.108 local terms energy: -385.927174 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -84.338 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -110.655 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 573 Temperature: 0.950000 Total energy: -1215.895977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.895977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.306158 (E_RNA) where: Base-Base interactions energy: -822.639 where: short stacking energy: -375.792 Base-Backbone interact. energy: -1.285 local terms energy: -392.381468 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -69.334 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -117.473 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 573 Temperature: 1.000000 Total energy: -1130.341432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.341432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.931459 (E_RNA) where: Base-Base interactions energy: -763.258 where: short stacking energy: -337.902 Base-Backbone interact. energy: -0.069 local terms energy: -367.604172 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -103.483 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 573 Temperature: 1.050000 Total energy: -1051.453353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.453353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.939226 (E_RNA) where: Base-Base interactions energy: -697.035 where: short stacking energy: -319.847 Base-Backbone interact. energy: -1.157 local terms energy: -353.747093 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 573 Temperature: 1.100000 Total energy: -1000.397807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.397807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.732092 (E_RNA) where: Base-Base interactions energy: -675.184 where: short stacking energy: -293.849 Base-Backbone interact. energy: -0.498 local terms energy: -325.050604 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -67.645 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 573 Temperature: 1.150000 Total energy: -975.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.129616 (E_RNA) where: Base-Base interactions energy: -659.366 where: short stacking energy: -289.860 Base-Backbone interact. energy: 0.557 local terms energy: -317.321031 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 573 Temperature: 1.200000 Total energy: -933.033395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.033395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.546559 (E_RNA) where: Base-Base interactions energy: -619.512 where: short stacking energy: -265.834 Base-Backbone interact. energy: -2.246 local terms energy: -311.788706 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 573 Temperature: 1.250000 Total energy: -892.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.492929 (E_RNA) where: Base-Base interactions energy: -608.128 where: short stacking energy: -276.505 Base-Backbone interact. energy: 2.422 local terms energy: -287.786475 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 573 Temperature: 1.300000 Total energy: -792.757044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.757044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.993503 (E_RNA) where: Base-Base interactions energy: -534.070 where: short stacking energy: -244.010 Base-Backbone interact. energy: 1.789 local terms energy: -261.712297 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 573 Temperature: 1.350000 Total energy: -673.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.088900 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -193.662 Base-Backbone interact. energy: 0.525 local terms energy: -236.734229 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 574 Temperature: 0.900000 Total energy: -1229.350094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.350094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.701099 (E_RNA) where: Base-Base interactions energy: -827.695 where: short stacking energy: -361.488 Base-Backbone interact. energy: -2.556 local terms energy: -399.449842 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 574 Temperature: 0.950000 Total energy: -1250.019506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.019506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.451772 (E_RNA) where: Base-Base interactions energy: -846.149 where: short stacking energy: -362.461 Base-Backbone interact. energy: -0.673 local terms energy: -403.629226 where: bonds (distance) C4'-P energy: -75.651 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -115.392 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 574 Temperature: 1.000000 Total energy: -1137.251529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.251529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.306474 (E_RNA) where: Base-Base interactions energy: -770.967 where: short stacking energy: -325.625 Base-Backbone interact. energy: -0.509 local terms energy: -365.830247 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -104.265 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 574 Temperature: 1.050000 Total energy: -1057.343139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.343139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.635810 (E_RNA) where: Base-Base interactions energy: -724.730 where: short stacking energy: -308.839 Base-Backbone interact. energy: -1.330 local terms energy: -331.576038 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 574 Temperature: 1.100000 Total energy: -1012.244033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.244033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.109487 (E_RNA) where: Base-Base interactions energy: -682.055 where: short stacking energy: -301.051 Base-Backbone interact. energy: -0.608 local terms energy: -330.446929 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -93.514 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 574 Temperature: 1.150000 Total energy: -990.829680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.829680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.097471 (E_RNA) where: Base-Base interactions energy: -676.768 where: short stacking energy: -292.992 Base-Backbone interact. energy: 4.710 local terms energy: -320.040065 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -93.620 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 574 Temperature: 1.200000 Total energy: -952.922228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.154594 (E_RNA) where: Base-Base interactions energy: -644.753 where: short stacking energy: -276.824 Base-Backbone interact. energy: -1.918 local terms energy: -307.484079 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -77.387 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 574 Temperature: 1.250000 Total energy: -834.998304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.998304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.194945 (E_RNA) where: Base-Base interactions energy: -543.848 where: short stacking energy: -225.444 Base-Backbone interact. energy: 0.689 local terms energy: -293.036223 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 574 Temperature: 1.300000 Total energy: -688.124699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.124699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.891342 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.504 local terms energy: -248.668766 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 574 Temperature: 1.350000 Total energy: -748.895818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.895818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.565496 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -205.950 Base-Backbone interact. energy: 0.218 local terms energy: -263.920354 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 575 Temperature: 0.900000 Total energy: -1237.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.476402 (E_RNA) where: Base-Base interactions energy: -852.260 where: short stacking energy: -360.940 Base-Backbone interact. energy: -1.734 local terms energy: -383.483121 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 575 Temperature: 0.950000 Total energy: -1247.838252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.838252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.109509 (E_RNA) where: Base-Base interactions energy: -870.058 where: short stacking energy: -374.864 Base-Backbone interact. energy: -0.223 local terms energy: -377.827968 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -116.110 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 575 Temperature: 1.000000 Total energy: -1130.828757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.828757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.318750 (E_RNA) where: Base-Base interactions energy: -776.394 where: short stacking energy: -332.811 Base-Backbone interact. energy: -0.654 local terms energy: -354.270526 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 575 Temperature: 1.050000 Total energy: -1013.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.652231 (E_RNA) where: Base-Base interactions energy: -679.780 where: short stacking energy: -299.742 Base-Backbone interact. energy: 0.641 local terms energy: -334.513636 where: bonds (distance) C4'-P energy: -66.395 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -92.624 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 575 Temperature: 1.100000 Total energy: -991.950547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.950547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.378055 (E_RNA) where: Base-Base interactions energy: -668.763 where: short stacking energy: -280.187 Base-Backbone interact. energy: 0.681 local terms energy: -324.296389 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 575 Temperature: 1.150000 Total energy: -962.716417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.716417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.333574 (E_RNA) where: Base-Base interactions energy: -654.365 where: short stacking energy: -275.827 Base-Backbone interact. energy: -1.902 local terms energy: -307.067259 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 575 Temperature: 1.200000 Total energy: -937.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.894664 (E_RNA) where: Base-Base interactions energy: -634.972 where: short stacking energy: -275.231 Base-Backbone interact. energy: 0.890 local terms energy: -304.812496 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 575 Temperature: 1.250000 Total energy: -717.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.551914 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -194.969 Base-Backbone interact. energy: 2.261 local terms energy: -256.274734 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 575 Temperature: 1.300000 Total energy: -855.170469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.170469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.028457 (E_RNA) where: Base-Base interactions energy: -571.020 where: short stacking energy: -247.740 Base-Backbone interact. energy: -0.797 local terms energy: -284.211452 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 575 Temperature: 1.350000 Total energy: -742.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.015115 (E_RNA) where: Base-Base interactions energy: -486.624 where: short stacking energy: -200.577 Base-Backbone interact. energy: -0.930 local terms energy: -255.461384 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 576 Temperature: 0.900000 Total energy: -1276.837676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.837676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.245198 (E_RNA) where: Base-Base interactions energy: -868.238 where: short stacking energy: -364.579 Base-Backbone interact. energy: -2.160 local terms energy: -406.846618 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -116.402 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 576 Temperature: 0.950000 Total energy: -1215.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.089874 (E_RNA) where: Base-Base interactions energy: -826.590 where: short stacking energy: -363.484 Base-Backbone interact. energy: -1.633 local terms energy: -387.866370 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -69.436 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -113.767 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 576 Temperature: 1.000000 Total energy: -1148.097831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.097831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.594207 (E_RNA) where: Base-Base interactions energy: -778.427 where: short stacking energy: -341.310 Base-Backbone interact. energy: -1.712 local terms energy: -368.454732 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 576 Temperature: 1.050000 Total energy: -1028.912284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.912284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.495109 (E_RNA) where: Base-Base interactions energy: -696.129 where: short stacking energy: -306.665 Base-Backbone interact. energy: -0.222 local terms energy: -333.143822 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 576 Temperature: 1.100000 Total energy: -1016.936648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.936648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.464125 (E_RNA) where: Base-Base interactions energy: -677.374 where: short stacking energy: -304.038 Base-Backbone interact. energy: -1.070 local terms energy: -340.020638 where: bonds (distance) C4'-P energy: -66.722 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -73.513 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 576 Temperature: 1.150000 Total energy: -977.854570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.453457 (E_RNA) where: Base-Base interactions energy: -651.728 where: short stacking energy: -267.920 Base-Backbone interact. energy: -0.172 local terms energy: -326.553742 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 576 Temperature: 1.200000 Total energy: -935.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.346150 (E_RNA) where: Base-Base interactions energy: -642.042 where: short stacking energy: -283.538 Base-Backbone interact. energy: -0.299 local terms energy: -294.004866 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -82.737 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 576 Temperature: 1.250000 Total energy: -736.952441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.952441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.623551 (E_RNA) where: Base-Base interactions energy: -499.249 where: short stacking energy: -227.398 Base-Backbone interact. energy: 3.674 local terms energy: -242.048776 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 576 Temperature: 1.300000 Total energy: -830.822735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.822735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.098625 (E_RNA) where: Base-Base interactions energy: -561.535 where: short stacking energy: -229.025 Base-Backbone interact. energy: -0.699 local terms energy: -269.865511 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 576 Temperature: 1.350000 Total energy: -780.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.139475 (E_RNA) where: Base-Base interactions energy: -507.467 where: short stacking energy: -222.441 Base-Backbone interact. energy: 1.056 local terms energy: -275.728639 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 577 Temperature: 0.900000 Total energy: -1271.300245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.300245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.523828 (E_RNA) where: Base-Base interactions energy: -873.765 where: short stacking energy: -374.095 Base-Backbone interact. energy: -0.689 local terms energy: -397.069949 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -90.559 flat angles P-C4'-P energy: -58.665 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 577 Temperature: 0.950000 Total energy: -1227.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.898444 (E_RNA) where: Base-Base interactions energy: -842.505 where: short stacking energy: -381.549 Base-Backbone interact. energy: -0.498 local terms energy: -384.895205 where: bonds (distance) C4'-P energy: -70.988 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -122.413 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 577 Temperature: 1.000000 Total energy: -1148.742552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.897433 (E_RNA) where: Base-Base interactions energy: -780.449 where: short stacking energy: -316.132 Base-Backbone interact. energy: -1.567 local terms energy: -367.881166 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -104.892 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 577 Temperature: 1.050000 Total energy: -1041.228505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.228505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.635622 (E_RNA) where: Base-Base interactions energy: -685.481 where: short stacking energy: -311.842 Base-Backbone interact. energy: -2.496 local terms energy: -353.658419 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 577 Temperature: 1.100000 Total energy: -1020.795045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.795045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.449684 (E_RNA) where: Base-Base interactions energy: -713.084 where: short stacking energy: -307.204 Base-Backbone interact. energy: -2.046 local terms energy: -306.319114 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 577 Temperature: 1.150000 Total energy: -983.262330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.262330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.738623 (E_RNA) where: Base-Base interactions energy: -666.420 where: short stacking energy: -300.373 Base-Backbone interact. energy: -2.478 local terms energy: -315.840758 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -76.289 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 577 Temperature: 1.200000 Total energy: -942.395733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.395733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.731523 (E_RNA) where: Base-Base interactions energy: -640.063 where: short stacking energy: -271.502 Base-Backbone interact. energy: -2.371 local terms energy: -300.297676 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 577 Temperature: 1.250000 Total energy: -834.044321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.044321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.883344 (E_RNA) where: Base-Base interactions energy: -549.375 where: short stacking energy: -222.648 Base-Backbone interact. energy: -2.374 local terms energy: -283.134432 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 577 Temperature: 1.300000 Total energy: -770.447244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.447244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.329275 (E_RNA) where: Base-Base interactions energy: -513.476 where: short stacking energy: -220.339 Base-Backbone interact. energy: -1.768 local terms energy: -256.085883 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 577 Temperature: 1.350000 Total energy: -791.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.195810 (E_RNA) where: Base-Base interactions energy: -529.687 where: short stacking energy: -218.395 Base-Backbone interact. energy: -0.045 local terms energy: -262.464310 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 578 Temperature: 0.900000 Total energy: -1279.440951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.440951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.973240 (E_RNA) where: Base-Base interactions energy: -877.438 where: short stacking energy: -378.208 Base-Backbone interact. energy: -1.692 local terms energy: -400.843054 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -88.695 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -117.294 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 578 Temperature: 0.950000 Total energy: -1216.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.119756 (E_RNA) where: Base-Base interactions energy: -846.497 where: short stacking energy: -358.663 Base-Backbone interact. energy: -0.720 local terms energy: -369.902327 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -82.626 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -115.765 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 578 Temperature: 1.000000 Total energy: -1163.209581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.209581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.823990 (E_RNA) where: Base-Base interactions energy: -812.435 where: short stacking energy: -362.181 Base-Backbone interact. energy: -0.856 local terms energy: -350.533515 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -115.584 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 578 Temperature: 1.050000 Total energy: -1000.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.060271 (E_RNA) where: Base-Base interactions energy: -680.066 where: short stacking energy: -278.687 Base-Backbone interact. energy: -0.488 local terms energy: -320.506987 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 578 Temperature: 1.100000 Total energy: -1007.938257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.938257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.372892 (E_RNA) where: Base-Base interactions energy: -680.263 where: short stacking energy: -302.397 Base-Backbone interact. energy: -1.761 local terms energy: -326.349065 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 578 Temperature: 1.150000 Total energy: -1012.334219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.390160 (E_RNA) where: Base-Base interactions energy: -688.028 where: short stacking energy: -303.240 Base-Backbone interact. energy: 0.760 local terms energy: -326.121608 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 578 Temperature: 1.200000 Total energy: -900.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.948533 (E_RNA) where: Base-Base interactions energy: -616.873 where: short stacking energy: -268.365 Base-Backbone interact. energy: -1.088 local terms energy: -282.987038 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 578 Temperature: 1.250000 Total energy: -916.095339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.095339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.893342 (E_RNA) where: Base-Base interactions energy: -628.084 where: short stacking energy: -277.237 Base-Backbone interact. energy: -0.943 local terms energy: -287.866574 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 578 Temperature: 1.300000 Total energy: -756.822152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.822152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.874324 (E_RNA) where: Base-Base interactions energy: -501.818 where: short stacking energy: -223.874 Base-Backbone interact. energy: 2.257 local terms energy: -258.313520 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 578 Temperature: 1.350000 Total energy: -757.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.123863 (E_RNA) where: Base-Base interactions energy: -505.839 where: short stacking energy: -200.823 Base-Backbone interact. energy: 1.016 local terms energy: -254.300255 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 579 Temperature: 0.900000 Total energy: -1276.526351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.526351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.639077 (E_RNA) where: Base-Base interactions energy: -889.536 where: short stacking energy: -370.088 Base-Backbone interact. energy: -0.721 local terms energy: -386.382355 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -114.984 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 579 Temperature: 0.950000 Total energy: -1236.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.573490 (E_RNA) where: Base-Base interactions energy: -847.889 where: short stacking energy: -373.685 Base-Backbone interact. energy: -1.577 local terms energy: -387.106955 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -78.684 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -116.154 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 579 Temperature: 1.000000 Total energy: -1139.617266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.617266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.037459 (E_RNA) where: Base-Base interactions energy: -785.228 where: short stacking energy: -340.831 Base-Backbone interact. energy: 0.242 local terms energy: -355.051313 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -100.524 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 579 Temperature: 1.050000 Total energy: -1055.784052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.784052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.270485 (E_RNA) where: Base-Base interactions energy: -695.478 where: short stacking energy: -303.411 Base-Backbone interact. energy: -0.949 local terms energy: -359.843084 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -96.385 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 579 Temperature: 1.100000 Total energy: -986.037469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.037469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.842803 (E_RNA) where: Base-Base interactions energy: -670.255 where: short stacking energy: -287.876 Base-Backbone interact. energy: -2.207 local terms energy: -314.381217 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 579 Temperature: 1.150000 Total energy: -966.515098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.515098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.077638 (E_RNA) where: Base-Base interactions energy: -647.010 where: short stacking energy: -281.632 Base-Backbone interact. energy: -1.105 local terms energy: -318.962423 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 579 Temperature: 1.200000 Total energy: -902.276798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.276798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.443594 (E_RNA) where: Base-Base interactions energy: -599.390 where: short stacking energy: -264.150 Base-Backbone interact. energy: 0.688 local terms energy: -304.741797 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 579 Temperature: 1.250000 Total energy: -898.562729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.562729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.358574 (E_RNA) where: Base-Base interactions energy: -607.522 where: short stacking energy: -256.742 Base-Backbone interact. energy: -0.029 local terms energy: -292.807379 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 579 Temperature: 1.300000 Total energy: -773.642850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.642850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.160405 (E_RNA) where: Base-Base interactions energy: -517.634 where: short stacking energy: -230.890 Base-Backbone interact. energy: 1.073 local terms energy: -257.599928 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 579 Temperature: 1.350000 Total energy: -734.079885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.079885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.898657 (E_RNA) where: Base-Base interactions energy: -484.170 where: short stacking energy: -186.335 Base-Backbone interact. energy: -2.547 local terms energy: -248.181981 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 580 Temperature: 0.900000 Total energy: -1261.791025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.791025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.208713 (E_RNA) where: Base-Base interactions energy: -865.887 where: short stacking energy: -366.712 Base-Backbone interact. energy: 1.021 local terms energy: -397.342127 where: bonds (distance) C4'-P energy: -70.436 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -79.874 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -116.929 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 580 Temperature: 0.950000 Total energy: -1205.309561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.309561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.732194 (E_RNA) where: Base-Base interactions energy: -821.629 where: short stacking energy: -372.487 Base-Backbone interact. energy: -1.605 local terms energy: -382.498733 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 580 Temperature: 1.000000 Total energy: -1117.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.763077 (E_RNA) where: Base-Base interactions energy: -759.093 where: short stacking energy: -334.824 Base-Backbone interact. energy: -0.245 local terms energy: -358.425216 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 580 Temperature: 1.050000 Total energy: -1046.993000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.993000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.798125 (E_RNA) where: Base-Base interactions energy: -707.774 where: short stacking energy: -312.930 Base-Backbone interact. energy: -0.100 local terms energy: -339.924067 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -89.950 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 580 Temperature: 1.100000 Total energy: -984.528371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.528371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.592567 (E_RNA) where: Base-Base interactions energy: -642.625 where: short stacking energy: -301.612 Base-Backbone interact. energy: -0.209 local terms energy: -342.758829 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -92.059 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 580 Temperature: 1.150000 Total energy: -970.543628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.288145 (E_RNA) where: Base-Base interactions energy: -643.441 where: short stacking energy: -276.368 Base-Backbone interact. energy: -1.040 local terms energy: -326.807193 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 580 Temperature: 1.200000 Total energy: -902.154000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.154000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.469294 (E_RNA) where: Base-Base interactions energy: -600.351 where: short stacking energy: -262.756 Base-Backbone interact. energy: -0.992 local terms energy: -301.125941 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 580 Temperature: 1.250000 Total energy: -891.063423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.063423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.749048 (E_RNA) where: Base-Base interactions energy: -609.259 where: short stacking energy: -267.507 Base-Backbone interact. energy: 1.118 local terms energy: -283.607667 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 580 Temperature: 1.300000 Total energy: -768.876631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.876631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.508436 (E_RNA) where: Base-Base interactions energy: -510.903 where: short stacking energy: -214.205 Base-Backbone interact. energy: 3.452 local terms energy: -263.057777 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 580 Temperature: 1.350000 Total energy: -767.765218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.765218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185352 (E_RNA) where: Base-Base interactions energy: -530.963 where: short stacking energy: -200.786 Base-Backbone interact. energy: 10.164 local terms energy: -247.386518 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 581 Temperature: 0.900000 Total energy: -1253.175943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.175943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.730312 (E_RNA) where: Base-Base interactions energy: -857.325 where: short stacking energy: -362.877 Base-Backbone interact. energy: -1.478 local terms energy: -394.927919 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -118.781 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 581 Temperature: 0.950000 Total energy: -1217.362873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.362873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.935265 (E_RNA) where: Base-Base interactions energy: -840.220 where: short stacking energy: -354.079 Base-Backbone interact. energy: -0.530 local terms energy: -377.185566 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 581 Temperature: 1.000000 Total energy: -1124.836741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.836741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.380181 (E_RNA) where: Base-Base interactions energy: -772.313 where: short stacking energy: -335.021 Base-Backbone interact. energy: -1.155 local terms energy: -351.911655 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 581 Temperature: 1.050000 Total energy: -1068.355766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.355766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.374894 (E_RNA) where: Base-Base interactions energy: -712.102 where: short stacking energy: -331.407 Base-Backbone interact. energy: 0.922 local terms energy: -358.194539 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -102.640 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 581 Temperature: 1.100000 Total energy: -988.351651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.351651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.328687 (E_RNA) where: Base-Base interactions energy: -641.728 where: short stacking energy: -290.166 Base-Backbone interact. energy: 0.640 local terms energy: -348.240220 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 581 Temperature: 1.150000 Total energy: -1006.500345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.938535 (E_RNA) where: Base-Base interactions energy: -671.178 where: short stacking energy: -303.768 Base-Backbone interact. energy: -1.351 local terms energy: -334.409519 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 581 Temperature: 1.200000 Total energy: -859.156903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.156903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.491370 (E_RNA) where: Base-Base interactions energy: -561.051 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.721 local terms energy: -297.719045 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 581 Temperature: 1.250000 Total energy: -826.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.550745 (E_RNA) where: Base-Base interactions energy: -558.580 where: short stacking energy: -236.110 Base-Backbone interact. energy: 1.244 local terms energy: -270.215257 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 581 Temperature: 1.300000 Total energy: -808.251468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.251468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.424886 (E_RNA) where: Base-Base interactions energy: -518.073 where: short stacking energy: -225.380 Base-Backbone interact. energy: -1.958 local terms energy: -289.393857 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 581 Temperature: 1.350000 Total energy: -776.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.785807 (E_RNA) where: Base-Base interactions energy: -488.542 where: short stacking energy: -204.960 Base-Backbone interact. energy: -0.550 local terms energy: -288.693404 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 582 Temperature: 0.900000 Total energy: -1241.922232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.922232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.032425 (E_RNA) where: Base-Base interactions energy: -851.513 where: short stacking energy: -347.993 Base-Backbone interact. energy: -1.073 local terms energy: -389.446429 where: bonds (distance) C4'-P energy: -62.541 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 582 Temperature: 0.950000 Total energy: -1235.861106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.861106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.244801 (E_RNA) where: Base-Base interactions energy: -833.335 where: short stacking energy: -365.990 Base-Backbone interact. energy: -0.623 local terms energy: -402.286610 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -74.362 flat angles C4'-P-C4' energy: -80.041 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 582 Temperature: 1.000000 Total energy: -1093.338449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.338449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.201757 (E_RNA) where: Base-Base interactions energy: -737.709 where: short stacking energy: -312.353 Base-Backbone interact. energy: -2.320 local terms energy: -354.172209 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -100.318 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 582 Temperature: 1.050000 Total energy: -1095.516065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.516065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.985417 (E_RNA) where: Base-Base interactions energy: -746.810 where: short stacking energy: -325.512 Base-Backbone interact. energy: -0.681 local terms energy: -348.493864 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -101.441 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 582 Temperature: 1.100000 Total energy: -1016.030459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.030459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.459666 (E_RNA) where: Base-Base interactions energy: -690.747 where: short stacking energy: -308.965 Base-Backbone interact. energy: 2.531 local terms energy: -328.243654 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 582 Temperature: 1.150000 Total energy: -925.525329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.525329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.995792 (E_RNA) where: Base-Base interactions energy: -631.802 where: short stacking energy: -285.231 Base-Backbone interact. energy: -0.556 local terms energy: -293.637689 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 582 Temperature: 1.200000 Total energy: -867.788437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.788437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.254798 (E_RNA) where: Base-Base interactions energy: -601.312 where: short stacking energy: -257.798 Base-Backbone interact. energy: 1.308 local terms energy: -268.250643 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 582 Temperature: 1.250000 Total energy: -797.103121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.103121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.663175 (E_RNA) where: Base-Base interactions energy: -544.633 where: short stacking energy: -233.637 Base-Backbone interact. energy: 0.392 local terms energy: -253.422334 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 582 Temperature: 1.300000 Total energy: -777.815573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.815573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.771218 (E_RNA) where: Base-Base interactions energy: -505.899 where: short stacking energy: -224.075 Base-Backbone interact. energy: 0.697 local terms energy: -274.569100 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 582 Temperature: 1.350000 Total energy: -755.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.356635 (E_RNA) where: Base-Base interactions energy: -484.802 where: short stacking energy: -195.618 Base-Backbone interact. energy: -0.875 local terms energy: -271.680235 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 583 Temperature: 0.900000 Total energy: -1245.503991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.866613 (E_RNA) where: Base-Base interactions energy: -869.705 where: short stacking energy: -365.478 Base-Backbone interact. energy: 1.535 local terms energy: -377.696286 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -82.144 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -106.031 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 583 Temperature: 0.950000 Total energy: -1252.908926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.908926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.371108 (E_RNA) where: Base-Base interactions energy: -860.106 where: short stacking energy: -370.485 Base-Backbone interact. energy: -2.649 local terms energy: -390.616635 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -72.346 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -114.199 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 583 Temperature: 1.000000 Total energy: -1098.882940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.882940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.141318 (E_RNA) where: Base-Base interactions energy: -735.329 where: short stacking energy: -332.954 Base-Backbone interact. energy: 0.862 local terms energy: -364.674121 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -100.995 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 583 Temperature: 1.050000 Total energy: -1072.879332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.879332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.241933 (E_RNA) where: Base-Base interactions energy: -743.792 where: short stacking energy: -314.588 Base-Backbone interact. energy: 0.898 local terms energy: -330.347989 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -97.891 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 583 Temperature: 1.100000 Total energy: -998.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.416793 (E_RNA) where: Base-Base interactions energy: -661.168 where: short stacking energy: -306.077 Base-Backbone interact. energy: 2.579 local terms energy: -340.828049 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 583 Temperature: 1.150000 Total energy: -944.646416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.646416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.224885 (E_RNA) where: Base-Base interactions energy: -629.551 where: short stacking energy: -294.106 Base-Backbone interact. energy: 1.179 local terms energy: -317.852851 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 583 Temperature: 1.200000 Total energy: -870.620166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.620166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.751644 (E_RNA) where: Base-Base interactions energy: -588.508 where: short stacking energy: -275.704 Base-Backbone interact. energy: 0.559 local terms energy: -283.802937 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 583 Temperature: 1.250000 Total energy: -816.171531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.171531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.628088 (E_RNA) where: Base-Base interactions energy: -552.560 where: short stacking energy: -235.328 Base-Backbone interact. energy: -0.317 local terms energy: -263.750203 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 583 Temperature: 1.300000 Total energy: -769.409298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.409298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.247526 (E_RNA) where: Base-Base interactions energy: -497.879 where: short stacking energy: -209.545 Base-Backbone interact. energy: -2.322 local terms energy: -271.046043 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 583 Temperature: 1.350000 Total energy: -703.721046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.721046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.396685 (E_RNA) where: Base-Base interactions energy: -471.649 where: short stacking energy: -202.503 Base-Backbone interact. energy: -1.211 local terms energy: -231.536639 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 584 Temperature: 0.900000 Total energy: -1235.250216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.865436 (E_RNA) where: Base-Base interactions energy: -851.289 where: short stacking energy: -360.429 Base-Backbone interact. energy: -1.439 local terms energy: -383.137376 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -106.187 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 584 Temperature: 0.950000 Total energy: -1253.382922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.382922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.767140 (E_RNA) where: Base-Base interactions energy: -865.923 where: short stacking energy: -367.953 Base-Backbone interact. energy: -0.996 local terms energy: -386.848402 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -76.043 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -113.032 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 584 Temperature: 1.000000 Total energy: -1079.999915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.999915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.482633 (E_RNA) where: Base-Base interactions energy: -737.410 where: short stacking energy: -329.551 Base-Backbone interact. energy: -0.130 local terms energy: -342.941981 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -103.284 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 584 Temperature: 1.050000 Total energy: -1078.205417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.205417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.504241 (E_RNA) where: Base-Base interactions energy: -746.080 where: short stacking energy: -336.487 Base-Backbone interact. energy: 1.769 local terms energy: -335.193381 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -67.388 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -102.969 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 584 Temperature: 1.100000 Total energy: -1037.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.053207 (E_RNA) where: Base-Base interactions energy: -699.808 where: short stacking energy: -305.476 Base-Backbone interact. energy: -0.167 local terms energy: -338.077777 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -95.516 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 584 Temperature: 1.150000 Total energy: -931.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.035949 (E_RNA) where: Base-Base interactions energy: -615.944 where: short stacking energy: -271.262 Base-Backbone interact. energy: -0.550 local terms energy: -315.541310 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 584 Temperature: 1.200000 Total energy: -816.255862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.255862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.475672 (E_RNA) where: Base-Base interactions energy: -542.731 where: short stacking energy: -221.873 Base-Backbone interact. energy: 0.016 local terms energy: -273.760888 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 584 Temperature: 1.250000 Total energy: -804.643218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.643218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.104970 (E_RNA) where: Base-Base interactions energy: -528.037 where: short stacking energy: -213.890 Base-Backbone interact. energy: -0.963 local terms energy: -276.104361 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 584 Temperature: 1.300000 Total energy: -782.530287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.530287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.472230 (E_RNA) where: Base-Base interactions energy: -528.722 where: short stacking energy: -228.511 Base-Backbone interact. energy: 2.302 local terms energy: -257.052722 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 584 Temperature: 1.350000 Total energy: -691.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.520972 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -207.810 Base-Backbone interact. energy: 1.470 local terms energy: -242.740803 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 585 Temperature: 0.900000 Total energy: -1227.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.906039 (E_RNA) where: Base-Base interactions energy: -858.718 where: short stacking energy: -350.103 Base-Backbone interact. energy: -0.554 local terms energy: -368.633919 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -111.380 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 585 Temperature: 0.950000 Total energy: -1236.969744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.969744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.271098 (E_RNA) where: Base-Base interactions energy: -853.751 where: short stacking energy: -367.948 Base-Backbone interact. energy: -1.168 local terms energy: -382.351979 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -81.520 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -111.960 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 585 Temperature: 1.000000 Total energy: -1090.973181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.973181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.721389 (E_RNA) where: Base-Base interactions energy: -740.764 where: short stacking energy: -334.437 Base-Backbone interact. energy: -0.769 local terms energy: -350.187990 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 585 Temperature: 1.050000 Total energy: -1052.531170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.531170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.736623 (E_RNA) where: Base-Base interactions energy: -695.007 where: short stacking energy: -310.989 Base-Backbone interact. energy: 0.831 local terms energy: -358.560683 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -78.410 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -97.281 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 585 Temperature: 1.100000 Total energy: -1027.852952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.644574 (E_RNA) where: Base-Base interactions energy: -692.781 where: short stacking energy: -294.075 Base-Backbone interact. energy: 0.188 local terms energy: -336.051003 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 585 Temperature: 1.150000 Total energy: -977.909006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.909006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.545798 (E_RNA) where: Base-Base interactions energy: -657.425 where: short stacking energy: -288.542 Base-Backbone interact. energy: 2.822 local terms energy: -323.942688 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 585 Temperature: 1.200000 Total energy: -831.555906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.555906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.002607 (E_RNA) where: Base-Base interactions energy: -543.535 where: short stacking energy: -237.017 Base-Backbone interact. energy: -0.815 local terms energy: -287.652397 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 585 Temperature: 1.250000 Total energy: -837.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.149937 (E_RNA) where: Base-Base interactions energy: -564.247 where: short stacking energy: -230.048 Base-Backbone interact. energy: -1.320 local terms energy: -272.582961 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 585 Temperature: 1.300000 Total energy: -765.113098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.113098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.462002 (E_RNA) where: Base-Base interactions energy: -502.715 where: short stacking energy: -213.462 Base-Backbone interact. energy: -0.419 local terms energy: -263.327900 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 585 Temperature: 1.350000 Total energy: -679.466667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.466667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.487198 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -190.918 Base-Backbone interact. energy: -1.135 local terms energy: -238.671966 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 586 Temperature: 0.900000 Total energy: -1253.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.023813 (E_RNA) where: Base-Base interactions energy: -869.646 where: short stacking energy: -364.784 Base-Backbone interact. energy: -2.027 local terms energy: -382.350362 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -84.044 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -114.085 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 586 Temperature: 0.950000 Total energy: -1201.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.534093 (E_RNA) where: Base-Base interactions energy: -837.812 where: short stacking energy: -351.728 Base-Backbone interact. energy: 0.361 local terms energy: -365.083205 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -107.950 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 586 Temperature: 1.000000 Total energy: -1088.868352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.868352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.605204 (E_RNA) where: Base-Base interactions energy: -735.135 where: short stacking energy: -328.471 Base-Backbone interact. energy: -1.121 local terms energy: -353.349890 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -72.534 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -102.100 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 586 Temperature: 1.050000 Total energy: -1070.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.524838 (E_RNA) where: Base-Base interactions energy: -709.380 where: short stacking energy: -311.036 Base-Backbone interact. energy: -1.090 local terms energy: -361.054672 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -82.329 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 586 Temperature: 1.100000 Total energy: -1073.346657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.346657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.106951 (E_RNA) where: Base-Base interactions energy: -723.990 where: short stacking energy: -311.571 Base-Backbone interact. energy: -2.611 local terms energy: -347.505684 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 586 Temperature: 1.150000 Total energy: -968.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.976333 (E_RNA) where: Base-Base interactions energy: -654.392 where: short stacking energy: -281.123 Base-Backbone interact. energy: 0.667 local terms energy: -315.250669 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 586 Temperature: 1.200000 Total energy: -920.402586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.402586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.408111 (E_RNA) where: Base-Base interactions energy: -617.139 where: short stacking energy: -280.696 Base-Backbone interact. energy: -0.637 local terms energy: -303.631850 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 586 Temperature: 1.250000 Total energy: -798.608927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.608927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.021739 (E_RNA) where: Base-Base interactions energy: -509.980 where: short stacking energy: -218.262 Base-Backbone interact. energy: 1.599 local terms energy: -291.640261 where: bonds (distance) C4'-P energy: -61.149 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 586 Temperature: 1.300000 Total energy: -779.038713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.038713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.911320 (E_RNA) where: Base-Base interactions energy: -501.307 where: short stacking energy: -226.700 Base-Backbone interact. energy: 4.590 local terms energy: -284.193624 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -75.900 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 586 Temperature: 1.350000 Total energy: -693.987678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.987678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.662169 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -204.083 Base-Backbone interact. energy: -0.371 local terms energy: -254.674827 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 587 Temperature: 0.900000 Total energy: -1249.481030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.481030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.689191 (E_RNA) where: Base-Base interactions energy: -871.313 where: short stacking energy: -359.858 Base-Backbone interact. energy: -0.806 local terms energy: -377.570111 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -87.356 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -111.934 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 587 Temperature: 0.950000 Total energy: -1194.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.361169 (E_RNA) where: Base-Base interactions energy: -832.722 where: short stacking energy: -350.174 Base-Backbone interact. energy: 0.894 local terms energy: -362.532358 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 587 Temperature: 1.000000 Total energy: -1085.407547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.407547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.203391 (E_RNA) where: Base-Base interactions energy: -715.659 where: short stacking energy: -305.972 Base-Backbone interact. energy: -0.842 local terms energy: -369.702186 where: bonds (distance) C4'-P energy: -73.630 bonds (distance) P-C4' energy: -72.062 flat angles C4'-P-C4' energy: -78.811 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 587 Temperature: 1.050000 Total energy: -1094.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.415252 (E_RNA) where: Base-Base interactions energy: -732.414 where: short stacking energy: -317.044 Base-Backbone interact. energy: -1.111 local terms energy: -361.890335 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -103.682 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 587 Temperature: 1.100000 Total energy: -1001.038967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.038967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.704816 (E_RNA) where: Base-Base interactions energy: -677.791 where: short stacking energy: -270.910 Base-Backbone interact. energy: -0.921 local terms energy: -322.992553 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 587 Temperature: 1.150000 Total energy: -958.822078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.822078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.435760 (E_RNA) where: Base-Base interactions energy: -640.463 where: short stacking energy: -289.767 Base-Backbone interact. energy: 1.610 local terms energy: -321.581906 where: bonds (distance) C4'-P energy: -62.037 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 587 Temperature: 1.200000 Total energy: -912.828165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.828165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.948540 (E_RNA) where: Base-Base interactions energy: -616.290 where: short stacking energy: -268.245 Base-Backbone interact. energy: -1.157 local terms energy: -296.501987 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 587 Temperature: 1.250000 Total energy: -827.488724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.488724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.006489 (E_RNA) where: Base-Base interactions energy: -553.838 where: short stacking energy: -237.159 Base-Backbone interact. energy: 2.249 local terms energy: -277.417732 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 587 Temperature: 1.300000 Total energy: -775.760865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.760865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.109502 (E_RNA) where: Base-Base interactions energy: -549.675 where: short stacking energy: -224.467 Base-Backbone interact. energy: -1.826 local terms energy: -225.608619 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 587 Temperature: 1.350000 Total energy: -661.104636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.104636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.501955 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -182.417 Base-Backbone interact. energy: 1.237 local terms energy: -231.943496 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 588 Temperature: 0.900000 Total energy: -1280.460575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.460575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.628063 (E_RNA) where: Base-Base interactions energy: -882.290 where: short stacking energy: -363.800 Base-Backbone interact. energy: -2.638 local terms energy: -395.700478 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -82.889 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -110.316 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 588 Temperature: 0.950000 Total energy: -1207.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.938012 (E_RNA) where: Base-Base interactions energy: -829.540 where: short stacking energy: -346.872 Base-Backbone interact. energy: -1.476 local terms energy: -376.922230 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -64.318 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -110.017 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 588 Temperature: 1.000000 Total energy: -1143.420599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.420599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.938357 (E_RNA) where: Base-Base interactions energy: -775.572 where: short stacking energy: -329.462 Base-Backbone interact. energy: 1.945 local terms energy: -370.311116 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -83.145 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -105.222 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 588 Temperature: 1.050000 Total energy: -1042.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.178699 (E_RNA) where: Base-Base interactions energy: -707.481 where: short stacking energy: -309.335 Base-Backbone interact. energy: -2.435 local terms energy: -333.262515 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 588 Temperature: 1.100000 Total energy: -986.181300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.181300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.808917 (E_RNA) where: Base-Base interactions energy: -663.759 where: short stacking energy: -286.393 Base-Backbone interact. energy: -1.294 local terms energy: -321.755984 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 588 Temperature: 1.150000 Total energy: -970.310696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.310696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.348224 (E_RNA) where: Base-Base interactions energy: -661.389 where: short stacking energy: -298.951 Base-Backbone interact. energy: -0.447 local terms energy: -309.513026 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -86.520 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 588 Temperature: 1.200000 Total energy: -937.695295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.695295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.359062 (E_RNA) where: Base-Base interactions energy: -636.172 where: short stacking energy: -274.780 Base-Backbone interact. energy: -1.486 local terms energy: -300.701558 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 588 Temperature: 1.250000 Total energy: -824.385575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.385575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.040139 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -242.149 Base-Backbone interact. energy: 1.859 local terms energy: -286.236542 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 588 Temperature: 1.300000 Total energy: -786.415082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.415082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.371964 (E_RNA) where: Base-Base interactions energy: -512.639 where: short stacking energy: -226.167 Base-Backbone interact. energy: -1.422 local terms energy: -274.310853 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 588 Temperature: 1.350000 Total energy: -690.489858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.489858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.645855 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -201.306 Base-Backbone interact. energy: 1.989 local terms energy: -246.235172 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 589 Temperature: 0.900000 Total energy: -1267.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.799858 (E_RNA) where: Base-Base interactions energy: -878.372 where: short stacking energy: -367.934 Base-Backbone interact. energy: -1.416 local terms energy: -388.011245 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 589 Temperature: 0.950000 Total energy: -1209.937727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.937727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.607730 (E_RNA) where: Base-Base interactions energy: -837.549 where: short stacking energy: -365.282 Base-Backbone interact. energy: -0.669 local terms energy: -372.390202 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -101.760 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 589 Temperature: 1.000000 Total energy: -1107.018309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.670179 (E_RNA) where: Base-Base interactions energy: -744.815 where: short stacking energy: -317.474 Base-Backbone interact. energy: -1.407 local terms energy: -361.448671 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -102.826 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 589 Temperature: 1.050000 Total energy: -1053.773437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.773437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.318354 (E_RNA) where: Base-Base interactions energy: -709.102 where: short stacking energy: -311.450 Base-Backbone interact. energy: -1.762 local terms energy: -343.453483 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 589 Temperature: 1.100000 Total energy: -994.076247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.076247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.346208 (E_RNA) where: Base-Base interactions energy: -669.626 where: short stacking energy: -308.759 Base-Backbone interact. energy: -0.200 local terms energy: -325.520181 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 589 Temperature: 1.150000 Total energy: -939.386721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.386721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.410449 (E_RNA) where: Base-Base interactions energy: -621.599 where: short stacking energy: -269.453 Base-Backbone interact. energy: 1.003 local terms energy: -319.814179 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 589 Temperature: 1.200000 Total energy: -903.290855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.290855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.345461 (E_RNA) where: Base-Base interactions energy: -593.586 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.660 local terms energy: -311.099916 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 589 Temperature: 1.250000 Total energy: -845.124985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.124985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.762222 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -243.248 Base-Backbone interact. energy: 1.058 local terms energy: -286.065719 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 589 Temperature: 1.300000 Total energy: -769.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.910485 (E_RNA) where: Base-Base interactions energy: -489.706 where: short stacking energy: -195.504 Base-Backbone interact. energy: -1.659 local terms energy: -280.545065 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 589 Temperature: 1.350000 Total energy: -634.468969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.959500 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -179.179 Base-Backbone interact. energy: -0.882 local terms energy: -234.011285 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 590 Temperature: 0.900000 Total energy: -1273.124302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.597219 (E_RNA) where: Base-Base interactions energy: -882.608 where: short stacking energy: -375.268 Base-Backbone interact. energy: -1.371 local terms energy: -389.619039 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -83.496 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -115.837 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 590 Temperature: 0.950000 Total energy: -1184.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.221100 (E_RNA) where: Base-Base interactions energy: -817.636 where: short stacking energy: -340.551 Base-Backbone interact. energy: -2.927 local terms energy: -364.657858 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -72.746 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -103.679 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 590 Temperature: 1.000000 Total energy: -1144.530548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.530548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.760928 (E_RNA) where: Base-Base interactions energy: -783.175 where: short stacking energy: -328.113 Base-Backbone interact. energy: -2.780 local terms energy: -358.805859 where: bonds (distance) C4'-P energy: -73.009 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 590 Temperature: 1.050000 Total energy: -1048.926171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.926171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.269363 (E_RNA) where: Base-Base interactions energy: -701.879 where: short stacking energy: -319.046 Base-Backbone interact. energy: -1.399 local terms energy: -345.991293 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -95.166 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 590 Temperature: 1.100000 Total energy: -973.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.572849 (E_RNA) where: Base-Base interactions energy: -640.125 where: short stacking energy: -276.254 Base-Backbone interact. energy: -0.025 local terms energy: -334.423664 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 590 Temperature: 1.150000 Total energy: -950.353298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.353298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.509845 (E_RNA) where: Base-Base interactions energy: -620.258 where: short stacking energy: -255.157 Base-Backbone interact. energy: 0.310 local terms energy: -330.561123 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -70.222 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 590 Temperature: 1.200000 Total energy: -930.020128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.020128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.026645 (E_RNA) where: Base-Base interactions energy: -612.310 where: short stacking energy: -273.276 Base-Backbone interact. energy: -0.150 local terms energy: -318.566130 where: bonds (distance) C4'-P energy: -75.072 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -84.965 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 590 Temperature: 1.250000 Total energy: -861.855793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.855793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.938781 (E_RNA) where: Base-Base interactions energy: -584.224 where: short stacking energy: -231.351 Base-Backbone interact. energy: 0.847 local terms energy: -279.561192 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 590 Temperature: 1.300000 Total energy: -723.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.037877 (E_RNA) where: Base-Base interactions energy: -462.883 where: short stacking energy: -187.045 Base-Backbone interact. energy: -1.467 local terms energy: -261.688053 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 590 Temperature: 1.350000 Total energy: -697.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.344924 (E_RNA) where: Base-Base interactions energy: -449.241 where: short stacking energy: -199.001 Base-Backbone interact. energy: -0.698 local terms energy: -248.405937 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 591 Temperature: 0.900000 Total energy: -1281.583010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.583010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.151582 (E_RNA) where: Base-Base interactions energy: -868.932 where: short stacking energy: -363.633 Base-Backbone interact. energy: -1.487 local terms energy: -411.733178 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -116.005 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 591 Temperature: 0.950000 Total energy: -1203.752586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.752586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.246226 (E_RNA) where: Base-Base interactions energy: -813.225 where: short stacking energy: -358.640 Base-Backbone interact. energy: -1.219 local terms energy: -389.802481 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -115.526 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 591 Temperature: 1.000000 Total energy: -1140.868595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.868595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.198305 (E_RNA) where: Base-Base interactions energy: -796.207 where: short stacking energy: -351.499 Base-Backbone interact. energy: -2.367 local terms energy: -342.623803 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -107.296 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 591 Temperature: 1.050000 Total energy: -1047.550262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.550262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.977521 (E_RNA) where: Base-Base interactions energy: -705.245 where: short stacking energy: -315.541 Base-Backbone interact. energy: -1.220 local terms energy: -341.513239 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 591 Temperature: 1.100000 Total energy: -1016.891798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.891798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.511670 (E_RNA) where: Base-Base interactions energy: -670.853 where: short stacking energy: -296.236 Base-Backbone interact. energy: -0.237 local terms energy: -346.421042 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -98.092 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 591 Temperature: 1.150000 Total energy: -1023.533083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.939470 (E_RNA) where: Base-Base interactions energy: -714.723 where: short stacking energy: -327.570 Base-Backbone interact. energy: 0.851 local terms energy: -310.067647 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 591 Temperature: 1.200000 Total energy: -905.383343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.383343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.797334 (E_RNA) where: Base-Base interactions energy: -604.629 where: short stacking energy: -261.594 Base-Backbone interact. energy: -1.638 local terms energy: -299.530079 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 591 Temperature: 1.250000 Total energy: -805.622547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.962001 (E_RNA) where: Base-Base interactions energy: -549.798 where: short stacking energy: -253.085 Base-Backbone interact. energy: -1.865 local terms energy: -255.298730 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 591 Temperature: 1.300000 Total energy: -703.547170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.361310 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -199.019 Base-Backbone interact. energy: -0.835 local terms energy: -258.866277 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 591 Temperature: 1.350000 Total energy: -659.523942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.523942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.089189 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -195.761 Base-Backbone interact. energy: 0.794 local terms energy: -227.331500 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 592 Temperature: 0.900000 Total energy: -1278.777637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.777637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.148823 (E_RNA) where: Base-Base interactions energy: -877.875 where: short stacking energy: -356.462 Base-Backbone interact. energy: -2.741 local terms energy: -398.533079 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -87.226 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -114.451 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 592 Temperature: 0.950000 Total energy: -1193.959418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.959418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.623848 (E_RNA) where: Base-Base interactions energy: -826.468 where: short stacking energy: -352.696 Base-Backbone interact. energy: 2.207 local terms energy: -370.362793 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 592 Temperature: 1.000000 Total energy: -1127.633905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.633905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.030897 (E_RNA) where: Base-Base interactions energy: -764.351 where: short stacking energy: -334.228 Base-Backbone interact. energy: -1.243 local terms energy: -362.437430 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 592 Temperature: 1.050000 Total energy: -1065.239589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.239589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.731453 (E_RNA) where: Base-Base interactions energy: -722.283 where: short stacking energy: -314.871 Base-Backbone interact. energy: -0.301 local terms energy: -343.146956 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -94.663 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 592 Temperature: 1.100000 Total energy: -1033.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.783730 (E_RNA) where: Base-Base interactions energy: -718.531 where: short stacking energy: -302.835 Base-Backbone interact. energy: 0.443 local terms energy: -315.695509 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 592 Temperature: 1.150000 Total energy: -977.426322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.426322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.460136 (E_RNA) where: Base-Base interactions energy: -641.013 where: short stacking energy: -257.772 Base-Backbone interact. energy: -1.346 local terms energy: -336.100862 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 592 Temperature: 1.200000 Total energy: -904.389697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.389697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.195098 (E_RNA) where: Base-Base interactions energy: -607.979 where: short stacking energy: -266.820 Base-Backbone interact. energy: -0.343 local terms energy: -296.873384 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 592 Temperature: 1.250000 Total energy: -788.471666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.471666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.329398 (E_RNA) where: Base-Base interactions energy: -526.086 where: short stacking energy: -222.353 Base-Backbone interact. energy: -0.629 local terms energy: -262.614583 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 592 Temperature: 1.300000 Total energy: -709.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.769103 (E_RNA) where: Base-Base interactions energy: -481.309 where: short stacking energy: -209.217 Base-Backbone interact. energy: 0.662 local terms energy: -230.122145 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 592 Temperature: 1.350000 Total energy: -655.216532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.216532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.216128 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -194.506 Base-Backbone interact. energy: 0.257 local terms energy: -232.004318 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 593 Temperature: 0.900000 Total energy: -1262.349789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.349789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.662976 (E_RNA) where: Base-Base interactions energy: -869.469 where: short stacking energy: -369.266 Base-Backbone interact. energy: -0.212 local terms energy: -392.982104 where: bonds (distance) C4'-P energy: -77.308 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -116.364 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 593 Temperature: 0.950000 Total energy: -1158.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.141878 (E_RNA) where: Base-Base interactions energy: -799.656 where: short stacking energy: -333.644 Base-Backbone interact. energy: -0.769 local terms energy: -358.717206 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -100.750 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 593 Temperature: 1.000000 Total energy: -1185.390275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.390275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.119115 (E_RNA) where: Base-Base interactions energy: -792.161 where: short stacking energy: -341.140 Base-Backbone interact. energy: -1.466 local terms energy: -392.492307 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -82.043 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -113.439 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 593 Temperature: 1.050000 Total energy: -1042.236279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.236279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.441010 (E_RNA) where: Base-Base interactions energy: -712.853 where: short stacking energy: -315.305 Base-Backbone interact. energy: 4.776 local terms energy: -334.363781 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 593 Temperature: 1.100000 Total energy: -1013.373597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.373597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.910164 (E_RNA) where: Base-Base interactions energy: -684.602 where: short stacking energy: -276.195 Base-Backbone interact. energy: -1.056 local terms energy: -328.251857 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 593 Temperature: 1.150000 Total energy: -976.302808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.302808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.966549 (E_RNA) where: Base-Base interactions energy: -637.168 where: short stacking energy: -272.963 Base-Backbone interact. energy: -0.712 local terms energy: -339.086940 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -68.653 flat angles C4'-P-C4' energy: -71.954 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 593 Temperature: 1.200000 Total energy: -925.618273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.618273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.967639 (E_RNA) where: Base-Base interactions energy: -624.891 where: short stacking energy: -264.117 Base-Backbone interact. energy: -0.095 local terms energy: -300.981481 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 593 Temperature: 1.250000 Total energy: -811.319654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.319654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.437219 (E_RNA) where: Base-Base interactions energy: -528.281 where: short stacking energy: -213.990 Base-Backbone interact. energy: 0.711 local terms energy: -284.866868 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 593 Temperature: 1.300000 Total energy: -717.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.315597 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -209.068 Base-Backbone interact. energy: -2.775 local terms energy: -265.809130 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 593 Temperature: 1.350000 Total energy: -667.111824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.111824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.899139 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -172.438 Base-Backbone interact. energy: -1.098 local terms energy: -254.213478 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 594 Temperature: 0.900000 Total energy: -1253.914801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.914801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.330670 (E_RNA) where: Base-Base interactions energy: -863.258 where: short stacking energy: -368.429 Base-Backbone interact. energy: 1.669 local terms energy: -392.742121 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -118.960 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 594 Temperature: 0.950000 Total energy: -1183.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.037732 (E_RNA) where: Base-Base interactions energy: -793.576 where: short stacking energy: -346.015 Base-Backbone interact. energy: -0.586 local terms energy: -389.874799 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -110.000 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 594 Temperature: 1.000000 Total energy: -1194.314194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.314194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.820930 (E_RNA) where: Base-Base interactions energy: -822.053 where: short stacking energy: -349.055 Base-Backbone interact. energy: 0.759 local terms energy: -373.526193 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -117.713 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 594 Temperature: 1.050000 Total energy: -1043.683623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.683623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.359807 (E_RNA) where: Base-Base interactions energy: -695.895 where: short stacking energy: -302.759 Base-Backbone interact. energy: -1.596 local terms energy: -346.868980 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 594 Temperature: 1.100000 Total energy: -1000.225873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.225873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.554419 (E_RNA) where: Base-Base interactions energy: -678.721 where: short stacking energy: -278.269 Base-Backbone interact. energy: 0.097 local terms energy: -321.930015 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -83.304 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 594 Temperature: 1.150000 Total energy: -963.210960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.210960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.673641 (E_RNA) where: Base-Base interactions energy: -645.497 where: short stacking energy: -278.744 Base-Backbone interact. energy: 0.023 local terms energy: -318.198992 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 594 Temperature: 1.200000 Total energy: -933.966602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.966602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.426133 (E_RNA) where: Base-Base interactions energy: -635.253 where: short stacking energy: -280.486 Base-Backbone interact. energy: 0.166 local terms energy: -299.338608 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 594 Temperature: 1.250000 Total energy: -814.543900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.049611 (E_RNA) where: Base-Base interactions energy: -538.624 where: short stacking energy: -233.515 Base-Backbone interact. energy: 1.360 local terms energy: -278.785837 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 594 Temperature: 1.300000 Total energy: -736.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.141366 (E_RNA) where: Base-Base interactions energy: -464.680 where: short stacking energy: -216.363 Base-Backbone interact. energy: 0.985 local terms energy: -273.445631 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 594 Temperature: 1.350000 Total energy: -665.421720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.421720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.094827 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -175.710 Base-Backbone interact. energy: -1.024 local terms energy: -235.821915 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 595 Temperature: 0.900000 Total energy: -1265.843721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.843721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.018445 (E_RNA) where: Base-Base interactions energy: -884.410 where: short stacking energy: -376.187 Base-Backbone interact. energy: -1.538 local terms energy: -380.069970 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -76.406 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -113.357 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 595 Temperature: 0.950000 Total energy: -1220.477813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.513069 (E_RNA) where: Base-Base interactions energy: -838.317 where: short stacking energy: -378.046 Base-Backbone interact. energy: -2.609 local terms energy: -380.586753 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -75.650 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -113.436 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 595 Temperature: 1.000000 Total energy: -1133.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.647320 (E_RNA) where: Base-Base interactions energy: -786.725 where: short stacking energy: -314.521 Base-Backbone interact. energy: -1.430 local terms energy: -346.492842 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 595 Temperature: 1.050000 Total energy: -1072.320846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.320846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.194499 (E_RNA) where: Base-Base interactions energy: -726.571 where: short stacking energy: -324.708 Base-Backbone interact. energy: -0.633 local terms energy: -345.990935 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -71.034 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -102.508 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 595 Temperature: 1.100000 Total energy: -1004.749044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.749044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.128283 (E_RNA) where: Base-Base interactions energy: -685.055 where: short stacking energy: -294.497 Base-Backbone interact. energy: -1.195 local terms energy: -319.879180 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -94.531 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 595 Temperature: 1.150000 Total energy: -967.169555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.169555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.247052 (E_RNA) where: Base-Base interactions energy: -644.773 where: short stacking energy: -267.778 Base-Backbone interact. energy: -0.993 local terms energy: -324.481407 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 595 Temperature: 1.200000 Total energy: -899.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.461222 (E_RNA) where: Base-Base interactions energy: -604.120 where: short stacking energy: -259.137 Base-Backbone interact. energy: -1.424 local terms energy: -294.917332 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 595 Temperature: 1.250000 Total energy: -831.559714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.559714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.567067 (E_RNA) where: Base-Base interactions energy: -542.807 where: short stacking energy: -250.023 Base-Backbone interact. energy: 1.303 local terms energy: -291.063176 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 595 Temperature: 1.300000 Total energy: -678.667994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.667994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.835558 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -173.353 Base-Backbone interact. energy: 1.372 local terms energy: -250.337590 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 595 Temperature: 1.350000 Total energy: -684.573305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.573305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.029232 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -188.744 Base-Backbone interact. energy: -2.213 local terms energy: -251.406450 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 596 Temperature: 0.900000 Total energy: -1268.071911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.071911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.414718 (E_RNA) where: Base-Base interactions energy: -879.619 where: short stacking energy: -370.062 Base-Backbone interact. energy: -1.441 local terms energy: -387.354989 where: bonds (distance) C4'-P energy: -69.255 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 596 Temperature: 0.950000 Total energy: -1200.228869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.228869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.410264 (E_RNA) where: Base-Base interactions energy: -824.402 where: short stacking energy: -368.398 Base-Backbone interact. energy: -0.701 local terms energy: -375.307751 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -118.143 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 596 Temperature: 1.000000 Total energy: -1119.031763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.031763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.857393 (E_RNA) where: Base-Base interactions energy: -792.515 where: short stacking energy: -320.363 Base-Backbone interact. energy: -2.417 local terms energy: -324.926017 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -77.794 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 596 Temperature: 1.050000 Total energy: -1054.717618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.931674 (E_RNA) where: Base-Base interactions energy: -695.007 where: short stacking energy: -309.833 Base-Backbone interact. energy: -1.292 local terms energy: -359.632348 where: bonds (distance) C4'-P energy: -65.851 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -83.074 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -100.166 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 596 Temperature: 1.100000 Total energy: -1030.719882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.719882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.490699 (E_RNA) where: Base-Base interactions energy: -685.766 where: short stacking energy: -294.394 Base-Backbone interact. energy: -1.057 local terms energy: -344.667722 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -95.318 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 596 Temperature: 1.150000 Total energy: -948.547680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.547680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.788553 (E_RNA) where: Base-Base interactions energy: -645.418 where: short stacking energy: -280.031 Base-Backbone interact. energy: -1.428 local terms energy: -301.942618 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 596 Temperature: 1.200000 Total energy: -896.416451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.416451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.833847 (E_RNA) where: Base-Base interactions energy: -584.147 where: short stacking energy: -253.251 Base-Backbone interact. energy: -0.459 local terms energy: -313.228169 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -73.441 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 596 Temperature: 1.250000 Total energy: -823.697166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.947492 (E_RNA) where: Base-Base interactions energy: -554.966 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.390 local terms energy: -270.592072 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 596 Temperature: 1.300000 Total energy: -669.122216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.122216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.399251 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.389 local terms energy: -242.516483 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 596 Temperature: 1.350000 Total energy: -677.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.979844 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -207.062 Base-Backbone interact. energy: 1.427 local terms energy: -254.882262 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 597 Temperature: 0.900000 Total energy: -1244.555949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.555949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.759526 (E_RNA) where: Base-Base interactions energy: -846.466 where: short stacking energy: -369.341 Base-Backbone interact. energy: -2.292 local terms energy: -396.001975 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -122.153 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 597 Temperature: 0.950000 Total energy: -1198.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.424404 (E_RNA) where: Base-Base interactions energy: -815.523 where: short stacking energy: -342.248 Base-Backbone interact. energy: -0.742 local terms energy: -382.159421 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -112.886 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 597 Temperature: 1.000000 Total energy: -1129.220743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.220743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.887677 (E_RNA) where: Base-Base interactions energy: -771.600 where: short stacking energy: -345.472 Base-Backbone interact. energy: -1.129 local terms energy: -357.158598 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -104.036 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 597 Temperature: 1.050000 Total energy: -1066.783548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.783548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.889224 (E_RNA) where: Base-Base interactions energy: -736.776 where: short stacking energy: -307.933 Base-Backbone interact. energy: -0.038 local terms energy: -331.075284 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 597 Temperature: 1.100000 Total energy: -1041.851656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.851656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.534576 (E_RNA) where: Base-Base interactions energy: -710.131 where: short stacking energy: -295.357 Base-Backbone interact. energy: -0.285 local terms energy: -333.119229 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 597 Temperature: 1.150000 Total energy: -982.309483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.309483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.997883 (E_RNA) where: Base-Base interactions energy: -683.724 where: short stacking energy: -310.360 Base-Backbone interact. energy: -0.147 local terms energy: -299.126713 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 597 Temperature: 1.200000 Total energy: -899.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.339161 (E_RNA) where: Base-Base interactions energy: -614.459 where: short stacking energy: -247.720 Base-Backbone interact. energy: -0.737 local terms energy: -285.142522 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 597 Temperature: 1.250000 Total energy: -803.347665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.347665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.195077 (E_RNA) where: Base-Base interactions energy: -522.894 where: short stacking energy: -241.530 Base-Backbone interact. energy: -0.935 local terms energy: -280.366648 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 597 Temperature: 1.300000 Total energy: -688.175613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.175613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.145952 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -204.045 Base-Backbone interact. energy: 4.088 local terms energy: -248.059375 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 597 Temperature: 1.350000 Total energy: -671.824581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.824581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.494854 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -185.317 Base-Backbone interact. energy: -1.736 local terms energy: -249.662388 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 598 Temperature: 0.900000 Total energy: -1263.037341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.037341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.268438 (E_RNA) where: Base-Base interactions energy: -890.440 where: short stacking energy: -365.678 Base-Backbone interact. energy: -1.189 local terms energy: -371.639397 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -111.283 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 598 Temperature: 0.950000 Total energy: -1202.422161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.422161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.793691 (E_RNA) where: Base-Base interactions energy: -819.642 where: short stacking energy: -349.495 Base-Backbone interact. energy: -0.225 local terms energy: -382.927298 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -79.159 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -106.112 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 598 Temperature: 1.000000 Total energy: -1111.586638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.586638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.834341 (E_RNA) where: Base-Base interactions energy: -735.669 where: short stacking energy: -331.565 Base-Backbone interact. energy: -2.207 local terms energy: -373.957583 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -107.889 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 598 Temperature: 1.050000 Total energy: -1103.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.936924 (E_RNA) where: Base-Base interactions energy: -747.603 where: short stacking energy: -338.711 Base-Backbone interact. energy: -0.660 local terms energy: -356.674742 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 598 Temperature: 1.100000 Total energy: -1068.790399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.790399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.766477 (E_RNA) where: Base-Base interactions energy: -731.490 where: short stacking energy: -316.788 Base-Backbone interact. energy: 1.534 local terms energy: -339.810247 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -95.767 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 598 Temperature: 1.150000 Total energy: -980.288756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.288756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.421332 (E_RNA) where: Base-Base interactions energy: -676.188 where: short stacking energy: -289.204 Base-Backbone interact. energy: 4.400 local terms energy: -309.633159 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 598 Temperature: 1.200000 Total energy: -873.079147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.079147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.809223 (E_RNA) where: Base-Base interactions energy: -580.581 where: short stacking energy: -266.057 Base-Backbone interact. energy: 2.577 local terms energy: -295.805248 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 598 Temperature: 1.250000 Total energy: -805.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.367531 (E_RNA) where: Base-Base interactions energy: -540.514 where: short stacking energy: -231.306 Base-Backbone interact. energy: 1.771 local terms energy: -266.623754 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 598 Temperature: 1.300000 Total energy: -666.811154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.811154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.526489 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -165.504 Base-Backbone interact. energy: 1.218 local terms energy: -250.384705 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 598 Temperature: 1.350000 Total energy: -654.533365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.533365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.159205 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -195.586 Base-Backbone interact. energy: 2.336 local terms energy: -224.073590 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 599 Temperature: 0.900000 Total energy: -1278.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.033115 (E_RNA) where: Base-Base interactions energy: -886.831 where: short stacking energy: -375.821 Base-Backbone interact. energy: 0.342 local terms energy: -392.544281 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -75.152 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -118.652 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 599 Temperature: 0.950000 Total energy: -1193.611056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.611056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.915513 (E_RNA) where: Base-Base interactions energy: -816.611 where: short stacking energy: -361.619 Base-Backbone interact. energy: -1.194 local terms energy: -376.110282 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -87.169 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -112.277 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 599 Temperature: 1.000000 Total energy: -1125.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.556873 (E_RNA) where: Base-Base interactions energy: -744.009 where: short stacking energy: -334.691 Base-Backbone interact. energy: -2.391 local terms energy: -379.157159 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 599 Temperature: 1.050000 Total energy: -1078.368297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.368297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.018688 (E_RNA) where: Base-Base interactions energy: -750.257 where: short stacking energy: -314.439 Base-Backbone interact. energy: -0.786 local terms energy: -327.975169 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -99.049 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 599 Temperature: 1.100000 Total energy: -1080.396939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.396939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.578472 (E_RNA) where: Base-Base interactions energy: -732.036 where: short stacking energy: -306.268 Base-Backbone interact. energy: -0.971 local terms energy: -347.571187 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -78.959 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 599 Temperature: 1.150000 Total energy: -1011.983655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.983655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.728410 (E_RNA) where: Base-Base interactions energy: -673.637 where: short stacking energy: -297.816 Base-Backbone interact. energy: -0.551 local terms energy: -338.540216 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 599 Temperature: 1.200000 Total energy: -881.072077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.072077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.995943 (E_RNA) where: Base-Base interactions energy: -594.809 where: short stacking energy: -272.129 Base-Backbone interact. energy: -2.612 local terms energy: -284.574954 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 599 Temperature: 1.250000 Total energy: -790.061200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.061200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.333360 (E_RNA) where: Base-Base interactions energy: -505.640 where: short stacking energy: -229.248 Base-Backbone interact. energy: -0.933 local terms energy: -284.759788 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 599 Temperature: 1.300000 Total energy: -723.752934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.752934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.019300 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -194.606 Base-Backbone interact. energy: -1.694 local terms energy: -275.760691 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 599 Temperature: 1.350000 Total energy: -661.713757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.713757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.344026 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -175.518 Base-Backbone interact. energy: -1.621 local terms energy: -250.123041 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 600 Temperature: 0.900000 Total energy: -1259.497141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.497141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.293867 (E_RNA) where: Base-Base interactions energy: -880.390 where: short stacking energy: -383.136 Base-Backbone interact. energy: -0.570 local terms energy: -379.334828 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -114.778 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 600 Temperature: 0.950000 Total energy: -1213.183503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.183503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.673855 (E_RNA) where: Base-Base interactions energy: -819.309 where: short stacking energy: -368.770 Base-Backbone interact. energy: -1.192 local terms energy: -393.173128 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -113.932 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 600 Temperature: 1.000000 Total energy: -1090.338392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.338392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.759083 (E_RNA) where: Base-Base interactions energy: -726.737 where: short stacking energy: -324.729 Base-Backbone interact. energy: -1.018 local terms energy: -363.003331 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -72.072 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -53.589 tors. eta vs tors. theta energy: -96.543 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 600 Temperature: 1.050000 Total energy: -1104.244010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.244010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.939764 (E_RNA) where: Base-Base interactions energy: -756.451 where: short stacking energy: -316.945 Base-Backbone interact. energy: -1.649 local terms energy: -346.839839 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -97.600 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 600 Temperature: 1.100000 Total energy: -1038.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.440177 (E_RNA) where: Base-Base interactions energy: -702.557 where: short stacking energy: -291.340 Base-Backbone interact. energy: -0.652 local terms energy: -335.231400 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 600 Temperature: 1.150000 Total energy: -1040.403459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.403459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.965860 (E_RNA) where: Base-Base interactions energy: -702.754 where: short stacking energy: -293.607 Base-Backbone interact. energy: 1.488 local terms energy: -339.700101 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -79.936 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -94.550 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 600 Temperature: 1.200000 Total energy: -868.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.913420 (E_RNA) where: Base-Base interactions energy: -567.086 where: short stacking energy: -248.242 Base-Backbone interact. energy: -2.260 local terms energy: -299.567593 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 600 Temperature: 1.250000 Total energy: -829.165496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.165496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.753255 (E_RNA) where: Base-Base interactions energy: -556.162 where: short stacking energy: -243.620 Base-Backbone interact. energy: -0.463 local terms energy: -274.128834 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 600 Temperature: 1.300000 Total energy: -738.686069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.686069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.878658 (E_RNA) where: Base-Base interactions energy: -483.159 where: short stacking energy: -215.902 Base-Backbone interact. energy: 1.342 local terms energy: -258.061189 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 600 Temperature: 1.350000 Total energy: -685.933552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.933552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.056309 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -206.858 Base-Backbone interact. energy: 4.650 local terms energy: -255.723108 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 601 Temperature: 0.900000 Total energy: -1266.169704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.169704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.748614 (E_RNA) where: Base-Base interactions energy: -861.898 where: short stacking energy: -373.820 Base-Backbone interact. energy: 0.511 local terms energy: -405.361521 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -117.918 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 601 Temperature: 0.950000 Total energy: -1209.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.813505 (E_RNA) where: Base-Base interactions energy: -798.822 where: short stacking energy: -358.761 Base-Backbone interact. energy: -3.018 local terms energy: -407.972866 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -117.692 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 601 Temperature: 1.000000 Total energy: -1082.403874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.403874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.714325 (E_RNA) where: Base-Base interactions energy: -729.311 where: short stacking energy: -329.816 Base-Backbone interact. energy: -0.307 local terms energy: -353.096072 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 601 Temperature: 1.050000 Total energy: -1092.677106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.223984 (E_RNA) where: Base-Base interactions energy: -754.337 where: short stacking energy: -331.508 Base-Backbone interact. energy: -0.246 local terms energy: -338.640415 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 601 Temperature: 1.100000 Total energy: -1005.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.511610 (E_RNA) where: Base-Base interactions energy: -698.343 where: short stacking energy: -301.088 Base-Backbone interact. energy: -0.038 local terms energy: -307.131518 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 601 Temperature: 1.150000 Total energy: -1056.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.238627 (E_RNA) where: Base-Base interactions energy: -720.245 where: short stacking energy: -302.353 Base-Backbone interact. energy: -0.263 local terms energy: -336.730975 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 601 Temperature: 1.200000 Total energy: -909.802815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.802815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.291758 (E_RNA) where: Base-Base interactions energy: -634.951 where: short stacking energy: -269.774 Base-Backbone interact. energy: -2.076 local terms energy: -274.265375 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -69.067 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 601 Temperature: 1.250000 Total energy: -822.992907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.992907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.050619 (E_RNA) where: Base-Base interactions energy: -547.211 where: short stacking energy: -237.758 Base-Backbone interact. energy: -2.918 local terms energy: -273.921097 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 601 Temperature: 1.300000 Total energy: -774.126509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.126509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.714192 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -218.058 Base-Backbone interact. energy: -0.347 local terms energy: -270.352818 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 601 Temperature: 1.350000 Total energy: -639.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.617568 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -164.639 Base-Backbone interact. energy: 3.218 local terms energy: -252.488938 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 602 Temperature: 0.900000 Total energy: -1253.652976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.652976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.035538 (E_RNA) where: Base-Base interactions energy: -863.472 where: short stacking energy: -369.768 Base-Backbone interact. energy: -1.675 local terms energy: -388.889428 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -84.110 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -113.908 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 602 Temperature: 0.950000 Total energy: -1192.581106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.581106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.191297 (E_RNA) where: Base-Base interactions energy: -814.785 where: short stacking energy: -353.817 Base-Backbone interact. energy: 0.521 local terms energy: -378.927640 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -108.363 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 602 Temperature: 1.000000 Total energy: -1115.793325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.793325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.408795 (E_RNA) where: Base-Base interactions energy: -754.492 where: short stacking energy: -329.016 Base-Backbone interact. energy: -1.444 local terms energy: -360.473342 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -98.798 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 602 Temperature: 1.050000 Total energy: -1062.003086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.003086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.675882 (E_RNA) where: Base-Base interactions energy: -706.046 where: short stacking energy: -295.138 Base-Backbone interact. energy: -1.144 local terms energy: -355.485562 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -93.210 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 602 Temperature: 1.100000 Total energy: -1053.317031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.317031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.331606 (E_RNA) where: Base-Base interactions energy: -720.218 where: short stacking energy: -312.812 Base-Backbone interact. energy: -0.667 local terms energy: -334.446234 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 602 Temperature: 1.150000 Total energy: -982.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.530152 (E_RNA) where: Base-Base interactions energy: -680.378 where: short stacking energy: -268.575 Base-Backbone interact. energy: -1.428 local terms energy: -301.724339 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 602 Temperature: 1.200000 Total energy: -967.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.442032 (E_RNA) where: Base-Base interactions energy: -646.743 where: short stacking energy: -288.505 Base-Backbone interact. energy: -1.139 local terms energy: -321.559529 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 602 Temperature: 1.250000 Total energy: -809.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.317026 (E_RNA) where: Base-Base interactions energy: -536.555 where: short stacking energy: -240.540 Base-Backbone interact. energy: 1.028 local terms energy: -274.790512 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 602 Temperature: 1.300000 Total energy: -743.067174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.067174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.400158 (E_RNA) where: Base-Base interactions energy: -472.977 where: short stacking energy: -219.560 Base-Backbone interact. energy: -0.949 local terms energy: -270.473764 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 602 Temperature: 1.350000 Total energy: -700.812977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.812977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.446708 (E_RNA) where: Base-Base interactions energy: -455.594 where: short stacking energy: -185.559 Base-Backbone interact. energy: -1.570 local terms energy: -249.282263 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 603 Temperature: 0.900000 Total energy: -1256.864940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.864940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.200024 (E_RNA) where: Base-Base interactions energy: -867.287 where: short stacking energy: -371.346 Base-Backbone interact. energy: -1.192 local terms energy: -388.721421 where: bonds (distance) C4'-P energy: -71.305 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -114.624 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 603 Temperature: 0.950000 Total energy: -1204.374341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.374341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.068196 (E_RNA) where: Base-Base interactions energy: -817.026 where: short stacking energy: -360.246 Base-Backbone interact. energy: -1.563 local terms energy: -386.478452 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -75.682 flat angles C4'-P-C4' energy: -75.726 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -117.143 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 603 Temperature: 1.000000 Total energy: -1120.837882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.837882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.961316 (E_RNA) where: Base-Base interactions energy: -772.114 where: short stacking energy: -323.061 Base-Backbone interact. energy: 0.879 local terms energy: -350.726157 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 603 Temperature: 1.050000 Total energy: -1061.675153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.670935 (E_RNA) where: Base-Base interactions energy: -718.209 where: short stacking energy: -322.494 Base-Backbone interact. energy: -0.730 local terms energy: -343.732436 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -104.350 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 603 Temperature: 1.100000 Total energy: -1057.286187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.286187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.941336 (E_RNA) where: Base-Base interactions energy: -720.261 where: short stacking energy: -308.334 Base-Backbone interact. energy: -1.446 local terms energy: -336.233955 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 603 Temperature: 1.150000 Total energy: -962.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.934990 (E_RNA) where: Base-Base interactions energy: -655.731 where: short stacking energy: -288.548 Base-Backbone interact. energy: -2.091 local terms energy: -305.112952 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 603 Temperature: 1.200000 Total energy: -874.915340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.915340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.668357 (E_RNA) where: Base-Base interactions energy: -574.020 where: short stacking energy: -267.040 Base-Backbone interact. energy: -0.912 local terms energy: -301.736783 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 603 Temperature: 1.250000 Total energy: -868.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.338922 (E_RNA) where: Base-Base interactions energy: -593.251 where: short stacking energy: -256.771 Base-Backbone interact. energy: -1.639 local terms energy: -274.448822 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 603 Temperature: 1.300000 Total energy: -717.968387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.968387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.509126 (E_RNA) where: Base-Base interactions energy: -463.657 where: short stacking energy: -216.746 Base-Backbone interact. energy: 1.076 local terms energy: -256.928091 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 603 Temperature: 1.350000 Total energy: -714.941705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.941705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.837516 (E_RNA) where: Base-Base interactions energy: -459.397 where: short stacking energy: -188.235 Base-Backbone interact. energy: -0.433 local terms energy: -258.007403 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 604 Temperature: 0.900000 Total energy: -1267.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.774712 (E_RNA) where: Base-Base interactions energy: -874.952 where: short stacking energy: -378.669 Base-Backbone interact. energy: -1.698 local terms energy: -391.123976 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -122.047 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 604 Temperature: 0.950000 Total energy: -1188.554078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.554078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.871632 (E_RNA) where: Base-Base interactions energy: -810.890 where: short stacking energy: -348.307 Base-Backbone interact. energy: -1.796 local terms energy: -376.186176 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -112.499 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 604 Temperature: 1.000000 Total energy: -1131.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.472910 (E_RNA) where: Base-Base interactions energy: -784.949 where: short stacking energy: -328.214 Base-Backbone interact. energy: -1.148 local terms energy: -345.376163 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -100.438 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 604 Temperature: 1.050000 Total energy: -1083.941690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.941690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.960897 (E_RNA) where: Base-Base interactions energy: -746.785 where: short stacking energy: -313.908 Base-Backbone interact. energy: -1.770 local terms energy: -336.406510 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -95.713 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 604 Temperature: 1.100000 Total energy: -1023.210177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.210177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.986147 (E_RNA) where: Base-Base interactions energy: -723.657 where: short stacking energy: -290.184 Base-Backbone interact. energy: 0.511 local terms energy: -300.840001 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 604 Temperature: 1.150000 Total energy: -959.010267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.010267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.789987 (E_RNA) where: Base-Base interactions energy: -637.345 where: short stacking energy: -275.700 Base-Backbone interact. energy: 0.481 local terms energy: -322.926274 where: bonds (distance) C4'-P energy: -62.172 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -78.383 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 604 Temperature: 1.200000 Total energy: -933.923820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.923820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.144622 (E_RNA) where: Base-Base interactions energy: -603.252 where: short stacking energy: -264.013 Base-Backbone interact. energy: -1.235 local terms energy: -330.657812 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -88.130 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 604 Temperature: 1.250000 Total energy: -883.193620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.193620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.123360 (E_RNA) where: Base-Base interactions energy: -597.581 where: short stacking energy: -268.561 Base-Backbone interact. energy: -0.744 local terms energy: -285.797580 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -74.333 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 604 Temperature: 1.300000 Total energy: -745.858061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.858061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.352430 (E_RNA) where: Base-Base interactions energy: -497.268 where: short stacking energy: -228.444 Base-Backbone interact. energy: -0.448 local terms energy: -249.635624 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 604 Temperature: 1.350000 Total energy: -670.691247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.691247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.894332 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.602 local terms energy: -243.719168 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 605 Temperature: 0.900000 Total energy: -1259.032859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.032859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.309632 (E_RNA) where: Base-Base interactions energy: -869.843 where: short stacking energy: -376.816 Base-Backbone interact. energy: -3.187 local terms energy: -386.279855 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -117.283 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 605 Temperature: 0.950000 Total energy: -1184.490221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.183523 (E_RNA) where: Base-Base interactions energy: -810.989 where: short stacking energy: -334.299 Base-Backbone interact. energy: -0.937 local terms energy: -373.256968 where: bonds (distance) C4'-P energy: -72.069 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -108.179 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 605 Temperature: 1.000000 Total energy: -1155.077659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.077659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.775449 (E_RNA) where: Base-Base interactions energy: -784.248 where: short stacking energy: -342.379 Base-Backbone interact. energy: -1.323 local terms energy: -370.203985 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 605 Temperature: 1.050000 Total energy: -1074.518228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.518228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.279204 (E_RNA) where: Base-Base interactions energy: -727.039 where: short stacking energy: -306.746 Base-Backbone interact. energy: -0.797 local terms energy: -347.443044 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 605 Temperature: 1.100000 Total energy: -968.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.173565 (E_RNA) where: Base-Base interactions energy: -663.142 where: short stacking energy: -292.773 Base-Backbone interact. energy: -0.537 local terms energy: -306.494763 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 605 Temperature: 1.150000 Total energy: -975.824368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.824368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.693989 (E_RNA) where: Base-Base interactions energy: -664.645 where: short stacking energy: -282.525 Base-Backbone interact. energy: -2.163 local terms energy: -309.886188 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 605 Temperature: 1.200000 Total energy: -929.657838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.657838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.231417 (E_RNA) where: Base-Base interactions energy: -601.580 where: short stacking energy: -259.530 Base-Backbone interact. energy: -1.791 local terms energy: -326.860020 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -71.998 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 605 Temperature: 1.250000 Total energy: -866.390024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.390024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.729568 (E_RNA) where: Base-Base interactions energy: -593.331 where: short stacking energy: -259.172 Base-Backbone interact. energy: -1.839 local terms energy: -272.559441 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 605 Temperature: 1.300000 Total energy: -719.350774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.350774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.560744 (E_RNA) where: Base-Base interactions energy: -476.300 where: short stacking energy: -192.254 Base-Backbone interact. energy: -1.059 local terms energy: -243.201565 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 605 Temperature: 1.350000 Total energy: -672.880894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.880894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.594427 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -196.294 Base-Backbone interact. energy: 0.022 local terms energy: -232.225805 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 606 Temperature: 0.900000 Total energy: -1242.458255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.458255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.619785 (E_RNA) where: Base-Base interactions energy: -858.679 where: short stacking energy: -365.843 Base-Backbone interact. energy: -1.690 local terms energy: -382.251115 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 606 Temperature: 0.950000 Total energy: -1181.252205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.694265 (E_RNA) where: Base-Base interactions energy: -805.436 where: short stacking energy: -336.092 Base-Backbone interact. energy: -0.806 local terms energy: -375.452170 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 606 Temperature: 1.000000 Total energy: -1149.367508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.367508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.579977 (E_RNA) where: Base-Base interactions energy: -787.865 where: short stacking energy: -342.870 Base-Backbone interact. energy: -1.005 local terms energy: -361.709741 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -108.094 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 606 Temperature: 1.050000 Total energy: -1048.482103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.482103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.000825 (E_RNA) where: Base-Base interactions energy: -719.984 where: short stacking energy: -320.149 Base-Backbone interact. energy: 0.699 local terms energy: -330.715580 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -95.478 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 606 Temperature: 1.100000 Total energy: -1000.948845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.948845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.687009 (E_RNA) where: Base-Base interactions energy: -681.657 where: short stacking energy: -284.599 Base-Backbone interact. energy: -1.018 local terms energy: -319.011740 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 606 Temperature: 1.150000 Total energy: -916.792615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.792615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.831167 (E_RNA) where: Base-Base interactions energy: -632.960 where: short stacking energy: -269.165 Base-Backbone interact. energy: -0.224 local terms energy: -286.647194 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 606 Temperature: 1.200000 Total energy: -930.135710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.135710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.559300 (E_RNA) where: Base-Base interactions energy: -630.549 where: short stacking energy: -272.078 Base-Backbone interact. energy: -1.105 local terms energy: -299.905222 where: bonds (distance) C4'-P energy: -78.637 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 606 Temperature: 1.250000 Total energy: -851.141628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.141628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.510237 (E_RNA) where: Base-Base interactions energy: -578.343 where: short stacking energy: -241.348 Base-Backbone interact. energy: -1.334 local terms energy: -271.833919 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 606 Temperature: 1.300000 Total energy: -714.030081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.030081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.579853 (E_RNA) where: Base-Base interactions energy: -472.343 where: short stacking energy: -179.042 Base-Backbone interact. energy: 1.298 local terms energy: -247.535222 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 606 Temperature: 1.350000 Total energy: -680.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.146940 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -196.846 Base-Backbone interact. energy: 1.634 local terms energy: -243.584593 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 607 Temperature: 0.900000 Total energy: -1258.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.211804 (E_RNA) where: Base-Base interactions energy: -849.828 where: short stacking energy: -355.054 Base-Backbone interact. energy: -0.457 local terms energy: -408.926616 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -115.235 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 607 Temperature: 0.950000 Total energy: -1199.782064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.782064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.511357 (E_RNA) where: Base-Base interactions energy: -832.913 where: short stacking energy: -340.333 Base-Backbone interact. energy: -2.002 local terms energy: -365.595467 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -110.910 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 607 Temperature: 1.000000 Total energy: -1166.352173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.352173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.598858 (E_RNA) where: Base-Base interactions energy: -789.699 where: short stacking energy: -332.918 Base-Backbone interact. energy: -1.566 local terms energy: -375.333400 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -112.003 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 607 Temperature: 1.050000 Total energy: -1085.532951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.532951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.691949 (E_RNA) where: Base-Base interactions energy: -745.308 where: short stacking energy: -335.039 Base-Backbone interact. energy: -1.198 local terms energy: -340.186503 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -106.466 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 607 Temperature: 1.100000 Total energy: -980.055653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.055653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.431004 (E_RNA) where: Base-Base interactions energy: -647.694 where: short stacking energy: -274.773 Base-Backbone interact. energy: -0.581 local terms energy: -332.156139 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 607 Temperature: 1.150000 Total energy: -947.331647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.331647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.864310 (E_RNA) where: Base-Base interactions energy: -644.927 where: short stacking energy: -279.917 Base-Backbone interact. energy: -1.955 local terms energy: -300.982611 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 607 Temperature: 1.200000 Total energy: -945.977682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.977682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.331595 (E_RNA) where: Base-Base interactions energy: -640.566 where: short stacking energy: -275.863 Base-Backbone interact. energy: -1.269 local terms energy: -304.496751 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 607 Temperature: 1.250000 Total energy: -808.605685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.605685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.019378 (E_RNA) where: Base-Base interactions energy: -530.322 where: short stacking energy: -219.448 Base-Backbone interact. energy: 0.796 local terms energy: -279.493710 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 607 Temperature: 1.300000 Total energy: -670.035861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.035861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.133222 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -202.586 Base-Backbone interact. energy: -2.170 local terms energy: -222.802579 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 607 Temperature: 1.350000 Total energy: -676.748612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.748612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.214254 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -194.780 Base-Backbone interact. energy: 0.688 local terms energy: -251.871111 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 608 Temperature: 0.900000 Total energy: -1253.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.006428 (E_RNA) where: Base-Base interactions energy: -861.181 where: short stacking energy: -370.483 Base-Backbone interact. energy: 1.025 local terms energy: -393.850666 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -72.759 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -59.194 tors. eta vs tors. theta energy: -117.888 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 608 Temperature: 0.950000 Total energy: -1217.617224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.617224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.872186 (E_RNA) where: Base-Base interactions energy: -841.353 where: short stacking energy: -330.561 Base-Backbone interact. energy: 0.592 local terms energy: -377.111430 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 608 Temperature: 1.000000 Total energy: -1167.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.467201 (E_RNA) where: Base-Base interactions energy: -783.832 where: short stacking energy: -335.479 Base-Backbone interact. energy: -0.195 local terms energy: -384.440209 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -71.368 flat angles C4'-P-C4' energy: -73.227 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -109.059 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 608 Temperature: 1.050000 Total energy: -1039.572285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.572285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.322381 (E_RNA) where: Base-Base interactions energy: -697.899 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.147 local terms energy: -342.275834 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 608 Temperature: 1.100000 Total energy: -1013.403122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.403122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.294262 (E_RNA) where: Base-Base interactions energy: -675.754 where: short stacking energy: -291.296 Base-Backbone interact. energy: -1.670 local terms energy: -336.870014 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -77.597 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 608 Temperature: 1.150000 Total energy: -969.177585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.752027 (E_RNA) where: Base-Base interactions energy: -661.848 where: short stacking energy: -282.424 Base-Backbone interact. energy: -0.760 local terms energy: -307.144383 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 608 Temperature: 1.200000 Total energy: -915.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.559541 (E_RNA) where: Base-Base interactions energy: -624.358 where: short stacking energy: -265.174 Base-Backbone interact. energy: -2.870 local terms energy: -289.331218 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 608 Temperature: 1.250000 Total energy: -803.238696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.238696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.825239 (E_RNA) where: Base-Base interactions energy: -550.657 where: short stacking energy: -219.468 Base-Backbone interact. energy: 1.580 local terms energy: -254.747893 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 608 Temperature: 1.300000 Total energy: -706.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.597520 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -184.381 Base-Backbone interact. energy: 1.512 local terms energy: -266.223219 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 608 Temperature: 1.350000 Total energy: -673.630505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.630505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.289005 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -201.602 Base-Backbone interact. energy: 4.058 local terms energy: -247.379770 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 609 Temperature: 0.900000 Total energy: -1252.649815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.649815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.729757 (E_RNA) where: Base-Base interactions energy: -883.193 where: short stacking energy: -368.436 Base-Backbone interact. energy: 0.160 local terms energy: -369.696375 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -56.519 tors. eta vs tors. theta energy: -109.028 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 609 Temperature: 0.950000 Total energy: -1201.738002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.738002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.031289 (E_RNA) where: Base-Base interactions energy: -827.873 where: short stacking energy: -337.821 Base-Backbone interact. energy: -1.665 local terms energy: -372.492941 where: bonds (distance) C4'-P energy: -71.788 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -80.491 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -103.883 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 609 Temperature: 1.000000 Total energy: -1174.133111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.133111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.678162 (E_RNA) where: Base-Base interactions energy: -794.912 where: short stacking energy: -340.927 Base-Backbone interact. energy: -1.331 local terms energy: -378.434983 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -105.479 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 609 Temperature: 1.050000 Total energy: -1053.783077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.783077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.456752 (E_RNA) where: Base-Base interactions energy: -716.676 where: short stacking energy: -310.508 Base-Backbone interact. energy: -1.492 local terms energy: -336.289170 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -78.592 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 609 Temperature: 1.100000 Total energy: -1014.080585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.080585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.403086 (E_RNA) where: Base-Base interactions energy: -688.377 where: short stacking energy: -296.019 Base-Backbone interact. energy: 0.675 local terms energy: -326.701431 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -86.380 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 609 Temperature: 1.150000 Total energy: -982.544278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.544278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.355860 (E_RNA) where: Base-Base interactions energy: -661.950 where: short stacking energy: -289.648 Base-Backbone interact. energy: 0.267 local terms energy: -321.673077 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -78.531 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -88.265 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 609 Temperature: 1.200000 Total energy: -942.345959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.345959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.222142 (E_RNA) where: Base-Base interactions energy: -616.056 where: short stacking energy: -274.748 Base-Backbone interact. energy: -1.474 local terms energy: -325.692204 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 609 Temperature: 1.250000 Total energy: -781.119429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.119429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.446063 (E_RNA) where: Base-Base interactions energy: -525.124 where: short stacking energy: -203.326 Base-Backbone interact. energy: -0.387 local terms energy: -256.934729 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 609 Temperature: 1.300000 Total energy: -698.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.653817 (E_RNA) where: Base-Base interactions energy: -459.120 where: short stacking energy: -213.421 Base-Backbone interact. energy: -1.840 local terms energy: -237.693357 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 609 Temperature: 1.350000 Total energy: -654.006854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.006854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.726385 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -197.727 Base-Backbone interact. energy: 2.006 local terms energy: -236.949795 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 610 Temperature: 0.900000 Total energy: -1241.204304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.204304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.864332 (E_RNA) where: Base-Base interactions energy: -867.534 where: short stacking energy: -368.752 Base-Backbone interact. energy: -1.892 local terms energy: -372.437823 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -83.205 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -109.344 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 610 Temperature: 0.950000 Total energy: -1191.991253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.991253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.364718 (E_RNA) where: Base-Base interactions energy: -814.073 where: short stacking energy: -341.440 Base-Backbone interact. energy: -0.942 local terms energy: -377.349492 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -107.297 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 610 Temperature: 1.000000 Total energy: -1168.059828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.059828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.817893 (E_RNA) where: Base-Base interactions energy: -783.700 where: short stacking energy: -342.949 Base-Backbone interact. energy: -0.527 local terms energy: -384.590661 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -109.176 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 610 Temperature: 1.050000 Total energy: -1077.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.626626 (E_RNA) where: Base-Base interactions energy: -723.982 where: short stacking energy: -317.077 Base-Backbone interact. energy: -1.093 local terms energy: -352.552220 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 610 Temperature: 1.100000 Total energy: -1004.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.887405 (E_RNA) where: Base-Base interactions energy: -674.110 where: short stacking energy: -289.164 Base-Backbone interact. energy: -1.492 local terms energy: -329.286231 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 610 Temperature: 1.150000 Total energy: -955.020980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.020980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.623396 (E_RNA) where: Base-Base interactions energy: -644.082 where: short stacking energy: -277.118 Base-Backbone interact. energy: 0.684 local terms energy: -312.225083 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -84.725 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 610 Temperature: 1.200000 Total energy: -897.255117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.255117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.142474 (E_RNA) where: Base-Base interactions energy: -594.671 where: short stacking energy: -250.542 Base-Backbone interact. energy: -0.358 local terms energy: -303.113094 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 610 Temperature: 1.250000 Total energy: -857.577759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.577759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.546213 (E_RNA) where: Base-Base interactions energy: -581.686 where: short stacking energy: -251.785 Base-Backbone interact. energy: -0.097 local terms energy: -276.763085 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 610 Temperature: 1.300000 Total energy: -699.638288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.638288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.503745 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -179.313 Base-Backbone interact. energy: -0.019 local terms energy: -250.641542 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 610 Temperature: 1.350000 Total energy: -677.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195838 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -190.419 Base-Backbone interact. energy: -1.488 local terms energy: -260.137810 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 611 Temperature: 0.900000 Total energy: -1262.157148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.157148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.555857 (E_RNA) where: Base-Base interactions energy: -875.547 where: short stacking energy: -380.181 Base-Backbone interact. energy: -1.409 local terms energy: -385.599249 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -114.233 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 611 Temperature: 0.950000 Total energy: -1190.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.178952 (E_RNA) where: Base-Base interactions energy: -824.552 where: short stacking energy: -342.548 Base-Backbone interact. energy: -1.032 local terms energy: -365.594677 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -107.077 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 611 Temperature: 1.000000 Total energy: -1179.709008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.709008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.445364 (E_RNA) where: Base-Base interactions energy: -828.865 where: short stacking energy: -373.573 Base-Backbone interact. energy: -1.251 local terms energy: -350.330033 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -112.197 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 611 Temperature: 1.050000 Total energy: -1106.889564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.889564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.234890 (E_RNA) where: Base-Base interactions energy: -745.986 where: short stacking energy: -332.786 Base-Backbone interact. energy: 0.412 local terms energy: -361.661132 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -80.806 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -103.526 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 611 Temperature: 1.100000 Total energy: -1044.180208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.180208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.675468 (E_RNA) where: Base-Base interactions energy: -704.364 where: short stacking energy: -310.398 Base-Backbone interact. energy: -4.272 local terms energy: -336.039419 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 611 Temperature: 1.150000 Total energy: -974.059118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.059118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.278804 (E_RNA) where: Base-Base interactions energy: -650.678 where: short stacking energy: -289.405 Base-Backbone interact. energy: -1.833 local terms energy: -323.767632 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 611 Temperature: 1.200000 Total energy: -933.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.335215 (E_RNA) where: Base-Base interactions energy: -622.179 where: short stacking energy: -267.303 Base-Backbone interact. energy: -0.542 local terms energy: -312.613976 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 611 Temperature: 1.250000 Total energy: -834.608068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.608068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.668509 (E_RNA) where: Base-Base interactions energy: -556.162 where: short stacking energy: -221.254 Base-Backbone interact. energy: -0.374 local terms energy: -279.131714 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 611 Temperature: 1.300000 Total energy: -717.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.015466 (E_RNA) where: Base-Base interactions energy: -468.121 where: short stacking energy: -203.996 Base-Backbone interact. energy: 1.190 local terms energy: -251.084375 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 611 Temperature: 1.350000 Total energy: -661.037710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.037710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588600 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.476 local terms energy: -247.479839 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 612 Temperature: 0.900000 Total energy: -1254.051517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.051517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.313814 (E_RNA) where: Base-Base interactions energy: -865.111 where: short stacking energy: -368.378 Base-Backbone interact. energy: -0.496 local terms energy: -388.707250 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -115.021 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 612 Temperature: 0.950000 Total energy: -1198.443560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.443560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.956300 (E_RNA) where: Base-Base interactions energy: -816.803 where: short stacking energy: -343.659 Base-Backbone interact. energy: 0.060 local terms energy: -382.213066 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -60.371 tors. eta vs tors. theta energy: -112.170 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 612 Temperature: 1.000000 Total energy: -1177.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.051072 (E_RNA) where: Base-Base interactions energy: -818.216 where: short stacking energy: -360.395 Base-Backbone interact. energy: 0.911 local terms energy: -360.746568 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -111.589 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 612 Temperature: 1.050000 Total energy: -1082.791548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.791548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.659183 (E_RNA) where: Base-Base interactions energy: -734.766 where: short stacking energy: -311.835 Base-Backbone interact. energy: 1.312 local terms energy: -350.205257 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 612 Temperature: 1.100000 Total energy: -1015.252872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.252872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.765701 (E_RNA) where: Base-Base interactions energy: -695.230 where: short stacking energy: -306.591 Base-Backbone interact. energy: -1.689 local terms energy: -318.846407 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -86.867 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 612 Temperature: 1.150000 Total energy: -972.740386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.740386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.771143 (E_RNA) where: Base-Base interactions energy: -650.175 where: short stacking energy: -278.287 Base-Backbone interact. energy: -1.030 local terms energy: -322.565644 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 612 Temperature: 1.200000 Total energy: -924.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.226070 (E_RNA) where: Base-Base interactions energy: -635.787 where: short stacking energy: -268.076 Base-Backbone interact. energy: -0.343 local terms energy: -290.095243 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 612 Temperature: 1.250000 Total energy: -834.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.179997 (E_RNA) where: Base-Base interactions energy: -551.150 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.333 local terms energy: -283.696525 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 612 Temperature: 1.300000 Total energy: -667.323627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.323627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.418068 (E_RNA) where: Base-Base interactions energy: -452.992 where: short stacking energy: -194.665 Base-Backbone interact. energy: 0.366 local terms energy: -215.792673 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 612 Temperature: 1.350000 Total energy: -700.118059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.118059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.779046 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.912 local terms energy: -251.246687 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 613 Temperature: 0.900000 Total energy: -1249.533807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.533807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.434122 (E_RNA) where: Base-Base interactions energy: -860.946 where: short stacking energy: -370.435 Base-Backbone interact. energy: -1.404 local terms energy: -388.083986 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -75.936 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -115.295 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 613 Temperature: 0.950000 Total energy: -1195.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.957729 (E_RNA) where: Base-Base interactions energy: -822.701 where: short stacking energy: -344.392 Base-Backbone interact. energy: -1.159 local terms energy: -372.096949 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -112.377 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 613 Temperature: 1.000000 Total energy: -1171.972592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.972592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.279258 (E_RNA) where: Base-Base interactions energy: -800.035 where: short stacking energy: -337.838 Base-Backbone interact. energy: -0.459 local terms energy: -371.785008 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -111.269 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 613 Temperature: 1.050000 Total energy: -1130.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.944799 (E_RNA) where: Base-Base interactions energy: -772.335 where: short stacking energy: -325.933 Base-Backbone interact. energy: -0.280 local terms energy: -359.329880 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -104.276 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 613 Temperature: 1.100000 Total energy: -1018.472839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.472839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.719645 (E_RNA) where: Base-Base interactions energy: -682.406 where: short stacking energy: -285.320 Base-Backbone interact. energy: -1.725 local terms energy: -334.588534 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 613 Temperature: 1.150000 Total energy: -978.817944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.817944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.235608 (E_RNA) where: Base-Base interactions energy: -660.983 where: short stacking energy: -290.975 Base-Backbone interact. energy: 2.268 local terms energy: -320.521081 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -86.457 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 613 Temperature: 1.200000 Total energy: -933.680781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.680781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.994392 (E_RNA) where: Base-Base interactions energy: -640.207 where: short stacking energy: -284.671 Base-Backbone interact. energy: -0.063 local terms energy: -294.724856 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 613 Temperature: 1.250000 Total energy: -910.621653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.621653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.773789 (E_RNA) where: Base-Base interactions energy: -614.092 where: short stacking energy: -265.800 Base-Backbone interact. energy: -0.524 local terms energy: -297.157706 where: bonds (distance) C4'-P energy: -71.393 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 613 Temperature: 1.300000 Total energy: -691.556138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.556138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.487529 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -181.657 Base-Backbone interact. energy: -1.079 local terms energy: -254.111910 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 613 Temperature: 1.350000 Total energy: -692.649701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.649701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404198 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -197.370 Base-Backbone interact. energy: -1.454 local terms energy: -235.064576 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 614 Temperature: 0.900000 Total energy: -1249.582262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.582262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.048956 (E_RNA) where: Base-Base interactions energy: -851.171 where: short stacking energy: -362.181 Base-Backbone interact. energy: -2.438 local terms energy: -396.439015 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -67.437 flat angles C4'-P-C4' energy: -79.646 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -118.674 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 614 Temperature: 0.950000 Total energy: -1206.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.953424 (E_RNA) where: Base-Base interactions energy: -818.785 where: short stacking energy: -348.130 Base-Backbone interact. energy: -2.539 local terms energy: -385.629484 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -107.267 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 614 Temperature: 1.000000 Total energy: -1160.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.667660 (E_RNA) where: Base-Base interactions energy: -799.492 where: short stacking energy: -352.989 Base-Backbone interact. energy: -1.999 local terms energy: -359.176241 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -110.669 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 614 Temperature: 1.050000 Total energy: -1108.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.773598 (E_RNA) where: Base-Base interactions energy: -761.972 where: short stacking energy: -331.157 Base-Backbone interact. energy: -0.696 local terms energy: -347.105302 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -103.616 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 614 Temperature: 1.100000 Total energy: -1036.724281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.724281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.909572 (E_RNA) where: Base-Base interactions energy: -703.731 where: short stacking energy: -291.292 Base-Backbone interact. energy: -1.167 local terms energy: -332.011470 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -89.369 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 614 Temperature: 1.150000 Total energy: -946.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.649221 (E_RNA) where: Base-Base interactions energy: -652.548 where: short stacking energy: -266.620 Base-Backbone interact. energy: -1.462 local terms energy: -293.639291 where: bonds (distance) C4'-P energy: -65.287 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 614 Temperature: 1.200000 Total energy: -879.115896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.115896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.580888 (E_RNA) where: Base-Base interactions energy: -568.555 where: short stacking energy: -239.409 Base-Backbone interact. energy: -1.124 local terms energy: -309.902274 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 614 Temperature: 1.250000 Total energy: -898.803125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.803125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.274243 (E_RNA) where: Base-Base interactions energy: -598.879 where: short stacking energy: -249.967 Base-Backbone interact. energy: -0.681 local terms energy: -299.714588 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 614 Temperature: 1.300000 Total energy: -722.199274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.199274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.030887 (E_RNA) where: Base-Base interactions energy: -460.829 where: short stacking energy: -202.909 Base-Backbone interact. energy: -1.476 local terms energy: -260.726306 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 614 Temperature: 1.350000 Total energy: -747.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.697692 (E_RNA) where: Base-Base interactions energy: -513.518 where: short stacking energy: -205.624 Base-Backbone interact. energy: -1.471 local terms energy: -233.709595 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 615 Temperature: 0.900000 Total energy: -1240.074966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.074966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.100737 (E_RNA) where: Base-Base interactions energy: -856.878 where: short stacking energy: -367.520 Base-Backbone interact. energy: 0.447 local terms energy: -384.668830 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -76.740 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -118.251 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 615 Temperature: 0.950000 Total energy: -1188.877774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.877774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.144770 (E_RNA) where: Base-Base interactions energy: -806.209 where: short stacking energy: -332.746 Base-Backbone interact. energy: -3.251 local terms energy: -379.685111 where: bonds (distance) C4'-P energy: -71.624 bonds (distance) P-C4' energy: -73.369 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -98.465 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 615 Temperature: 1.000000 Total energy: -1146.430483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.430483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.057999 (E_RNA) where: Base-Base interactions energy: -776.106 where: short stacking energy: -342.418 Base-Backbone interact. energy: -0.980 local terms energy: -369.972502 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -106.823 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 615 Temperature: 1.050000 Total energy: -1091.203826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.203826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.818793 (E_RNA) where: Base-Base interactions energy: -743.362 where: short stacking energy: -341.328 Base-Backbone interact. energy: -2.302 local terms energy: -347.154785 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -101.622 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 615 Temperature: 1.100000 Total energy: -1043.559032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.559032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.225429 (E_RNA) where: Base-Base interactions energy: -703.156 where: short stacking energy: -295.880 Base-Backbone interact. energy: 0.721 local terms energy: -341.790740 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -100.419 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 615 Temperature: 1.150000 Total energy: -930.427136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.427136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.251726 (E_RNA) where: Base-Base interactions energy: -617.314 where: short stacking energy: -281.794 Base-Backbone interact. energy: -1.050 local terms energy: -312.888019 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -73.604 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 615 Temperature: 1.200000 Total energy: -862.719746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.719746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.062830 (E_RNA) where: Base-Base interactions energy: -582.208 where: short stacking energy: -255.326 Base-Backbone interact. energy: -1.200 local terms energy: -281.654959 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 615 Temperature: 1.250000 Total energy: -914.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.707971 (E_RNA) where: Base-Base interactions energy: -607.541 where: short stacking energy: -274.492 Base-Backbone interact. energy: -0.691 local terms energy: -307.476389 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 615 Temperature: 1.300000 Total energy: -740.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.993916 (E_RNA) where: Base-Base interactions energy: -465.626 where: short stacking energy: -205.154 Base-Backbone interact. energy: -0.724 local terms energy: -275.643545 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 615 Temperature: 1.350000 Total energy: -712.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.673136 (E_RNA) where: Base-Base interactions energy: -485.127 where: short stacking energy: -200.709 Base-Backbone interact. energy: 0.723 local terms energy: -233.269436 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 616 Temperature: 0.900000 Total energy: -1214.511891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.511891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.724957 (E_RNA) where: Base-Base interactions energy: -839.439 where: short stacking energy: -348.662 Base-Backbone interact. energy: 0.116 local terms energy: -375.402451 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -78.405 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -103.793 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 616 Temperature: 0.950000 Total energy: -1226.558490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.558490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.939556 (E_RNA) where: Base-Base interactions energy: -844.071 where: short stacking energy: -358.069 Base-Backbone interact. energy: -0.458 local terms energy: -382.410245 where: bonds (distance) C4'-P energy: -72.228 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 616 Temperature: 1.000000 Total energy: -1095.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.265980 (E_RNA) where: Base-Base interactions energy: -758.670 where: short stacking energy: -319.459 Base-Backbone interact. energy: -1.412 local terms energy: -336.183495 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 616 Temperature: 1.050000 Total energy: -1136.664479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.664479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.851536 (E_RNA) where: Base-Base interactions energy: -776.599 where: short stacking energy: -344.855 Base-Backbone interact. energy: -0.796 local terms energy: -359.456110 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -111.760 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 616 Temperature: 1.100000 Total energy: -1066.102336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.102336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.645706 (E_RNA) where: Base-Base interactions energy: -712.379 where: short stacking energy: -303.937 Base-Backbone interact. energy: -1.626 local terms energy: -352.641057 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -85.932 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 616 Temperature: 1.150000 Total energy: -947.970993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.970993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.363182 (E_RNA) where: Base-Base interactions energy: -633.592 where: short stacking energy: -271.424 Base-Backbone interact. energy: 0.221 local terms energy: -314.992324 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 616 Temperature: 1.200000 Total energy: -872.992890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.992890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.619812 (E_RNA) where: Base-Base interactions energy: -582.262 where: short stacking energy: -245.428 Base-Backbone interact. energy: -1.229 local terms energy: -290.129168 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 616 Temperature: 1.250000 Total energy: -860.328511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.328511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.083583 (E_RNA) where: Base-Base interactions energy: -580.531 where: short stacking energy: -253.219 Base-Backbone interact. energy: -0.381 local terms energy: -280.172161 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 616 Temperature: 1.300000 Total energy: -701.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253233 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -195.966 Base-Backbone interact. energy: -1.514 local terms energy: -274.943730 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 616 Temperature: 1.350000 Total energy: -753.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.733626 (E_RNA) where: Base-Base interactions energy: -476.030 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.565 local terms energy: -278.138581 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 617 Temperature: 0.900000 Total energy: -1222.952855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.952855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.531935 (E_RNA) where: Base-Base interactions energy: -841.157 where: short stacking energy: -350.969 Base-Backbone interact. energy: -1.093 local terms energy: -381.281299 where: bonds (distance) C4'-P energy: -62.252 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -81.468 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -111.693 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 617 Temperature: 0.950000 Total energy: -1225.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.519833 (E_RNA) where: Base-Base interactions energy: -854.005 where: short stacking energy: -377.063 Base-Backbone interact. energy: -0.547 local terms energy: -370.968609 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -111.426 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 617 Temperature: 1.000000 Total energy: -1104.670464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.670464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.276441 (E_RNA) where: Base-Base interactions energy: -749.500 where: short stacking energy: -311.491 Base-Backbone interact. energy: 0.264 local terms energy: -356.040331 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -92.497 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 617 Temperature: 1.050000 Total energy: -1149.592985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.592985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.782914 (E_RNA) where: Base-Base interactions energy: -792.185 where: short stacking energy: -349.921 Base-Backbone interact. energy: -0.740 local terms energy: -356.858814 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -109.800 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 617 Temperature: 1.100000 Total energy: -1065.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.812113 (E_RNA) where: Base-Base interactions energy: -723.040 where: short stacking energy: -295.500 Base-Backbone interact. energy: -1.245 local terms energy: -341.526716 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 617 Temperature: 1.150000 Total energy: -960.236986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.236986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.302398 (E_RNA) where: Base-Base interactions energy: -640.668 where: short stacking energy: -269.286 Base-Backbone interact. energy: -0.346 local terms energy: -321.288697 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 617 Temperature: 1.200000 Total energy: -896.834063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.834063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.601694 (E_RNA) where: Base-Base interactions energy: -609.626 where: short stacking energy: -266.394 Base-Backbone interact. energy: -0.983 local terms energy: -286.992933 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 617 Temperature: 1.250000 Total energy: -832.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.836468 (E_RNA) where: Base-Base interactions energy: -567.780 where: short stacking energy: -256.242 Base-Backbone interact. energy: 6.797 local terms energy: -272.853216 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 617 Temperature: 1.300000 Total energy: -685.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701519 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -179.833 Base-Backbone interact. energy: -2.170 local terms energy: -247.778227 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 617 Temperature: 1.350000 Total energy: -734.245794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.245794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.915090 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -197.875 Base-Backbone interact. energy: 0.256 local terms energy: -251.663458 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 618 Temperature: 0.900000 Total energy: -1241.314547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.314547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.787401 (E_RNA) where: Base-Base interactions energy: -848.226 where: short stacking energy: -359.642 Base-Backbone interact. energy: -0.608 local terms energy: -392.953435 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -113.097 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 618 Temperature: 0.950000 Total energy: -1169.056204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.056204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.550580 (E_RNA) where: Base-Base interactions energy: -813.259 where: short stacking energy: -332.814 Base-Backbone interact. energy: 1.245 local terms energy: -357.536332 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -66.011 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -103.493 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 618 Temperature: 1.000000 Total energy: -1091.131927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.131927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.788666 (E_RNA) where: Base-Base interactions energy: -731.597 where: short stacking energy: -322.860 Base-Backbone interact. energy: -1.716 local terms energy: -358.475375 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -104.736 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 618 Temperature: 1.050000 Total energy: -1127.046026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.046026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.409401 (E_RNA) where: Base-Base interactions energy: -776.712 where: short stacking energy: -343.370 Base-Backbone interact. energy: -0.937 local terms energy: -349.760616 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -79.064 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -101.117 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 618 Temperature: 1.100000 Total energy: -1056.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.057210 (E_RNA) where: Base-Base interactions energy: -728.928 where: short stacking energy: -303.747 Base-Backbone interact. energy: 1.981 local terms energy: -330.110531 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 618 Temperature: 1.150000 Total energy: -946.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.736273 (E_RNA) where: Base-Base interactions energy: -627.351 where: short stacking energy: -272.891 Base-Backbone interact. energy: 2.143 local terms energy: -321.528299 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 618 Temperature: 1.200000 Total energy: -890.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.852626 (E_RNA) where: Base-Base interactions energy: -610.007 where: short stacking energy: -252.005 Base-Backbone interact. energy: -1.341 local terms energy: -280.504627 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 618 Temperature: 1.250000 Total energy: -811.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027193 (E_RNA) where: Base-Base interactions energy: -549.785 where: short stacking energy: -245.992 Base-Backbone interact. energy: 0.397 local terms energy: -262.639507 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 618 Temperature: 1.300000 Total energy: -699.445478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.587617 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -193.194 Base-Backbone interact. energy: -0.337 local terms energy: -250.346998 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 618 Temperature: 1.350000 Total energy: -748.148364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.148364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.823169 (E_RNA) where: Base-Base interactions energy: -471.383 where: short stacking energy: -199.908 Base-Backbone interact. energy: -1.123 local terms energy: -278.317713 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 619 Temperature: 0.900000 Total energy: -1239.972777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.972777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.638336 (E_RNA) where: Base-Base interactions energy: -875.407 where: short stacking energy: -360.421 Base-Backbone interact. energy: -2.452 local terms energy: -362.779386 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 619 Temperature: 0.950000 Total energy: -1175.715166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.066176 (E_RNA) where: Base-Base interactions energy: -815.817 where: short stacking energy: -354.548 Base-Backbone interact. energy: -0.881 local terms energy: -359.367814 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -107.246 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 619 Temperature: 1.000000 Total energy: -1117.676553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.676553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.220964 (E_RNA) where: Base-Base interactions energy: -754.056 where: short stacking energy: -324.645 Base-Backbone interact. energy: -1.048 local terms energy: -363.116949 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 619 Temperature: 1.050000 Total energy: -1127.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.888668 (E_RNA) where: Base-Base interactions energy: -770.113 where: short stacking energy: -341.553 Base-Backbone interact. energy: 1.000 local terms energy: -358.775726 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -108.476 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 619 Temperature: 1.100000 Total energy: -1060.009226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.009226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.838916 (E_RNA) where: Base-Base interactions energy: -732.200 where: short stacking energy: -302.259 Base-Backbone interact. energy: 0.917 local terms energy: -329.556202 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 619 Temperature: 1.150000 Total energy: -925.776513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.776513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.880227 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -267.681 Base-Backbone interact. energy: -1.145 local terms energy: -304.762387 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 619 Temperature: 1.200000 Total energy: -848.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.827193 (E_RNA) where: Base-Base interactions energy: -554.132 where: short stacking energy: -224.075 Base-Backbone interact. energy: -1.673 local terms energy: -294.022364 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 619 Temperature: 1.250000 Total energy: -822.679285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.679285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.955346 (E_RNA) where: Base-Base interactions energy: -547.993 where: short stacking energy: -227.230 Base-Backbone interact. energy: -1.630 local terms energy: -273.332004 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 619 Temperature: 1.300000 Total energy: -708.522225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.522225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.210705 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -203.550 Base-Backbone interact. energy: 0.194 local terms energy: -258.581841 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 619 Temperature: 1.350000 Total energy: -732.362300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.362300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.484738 (E_RNA) where: Base-Base interactions energy: -481.866 where: short stacking energy: -210.881 Base-Backbone interact. energy: 0.713 local terms energy: -254.331805 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 620 Temperature: 0.900000 Total energy: -1236.866281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.866281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.615003 (E_RNA) where: Base-Base interactions energy: -847.460 where: short stacking energy: -364.627 Base-Backbone interact. energy: -1.585 local terms energy: -388.569971 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -76.162 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -112.643 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 620 Temperature: 0.950000 Total energy: -1168.894187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.894187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.235754 (E_RNA) where: Base-Base interactions energy: -809.829 where: short stacking energy: -334.804 Base-Backbone interact. energy: -0.751 local terms energy: -358.655250 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -105.931 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 620 Temperature: 1.000000 Total energy: -1172.001899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.001899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.072698 (E_RNA) where: Base-Base interactions energy: -820.941 where: short stacking energy: -360.198 Base-Backbone interact. energy: -0.375 local terms energy: -351.756947 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -107.573 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 620 Temperature: 1.050000 Total energy: -1087.317075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.317075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.615887 (E_RNA) where: Base-Base interactions energy: -732.927 where: short stacking energy: -313.695 Base-Backbone interact. energy: -1.035 local terms energy: -353.653569 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -98.558 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 620 Temperature: 1.100000 Total energy: -1050.197650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.197650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.295108 (E_RNA) where: Base-Base interactions energy: -724.308 where: short stacking energy: -312.783 Base-Backbone interact. energy: -0.767 local terms energy: -326.219930 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 620 Temperature: 1.150000 Total energy: -960.253244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.253244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.775976 (E_RNA) where: Base-Base interactions energy: -652.342 where: short stacking energy: -282.912 Base-Backbone interact. energy: -0.358 local terms energy: -308.075585 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -78.957 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 620 Temperature: 1.200000 Total energy: -868.233368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.233368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.762081 (E_RNA) where: Base-Base interactions energy: -563.684 where: short stacking energy: -246.734 Base-Backbone interact. energy: -0.430 local terms energy: -304.647888 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -74.828 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 620 Temperature: 1.250000 Total energy: -821.718246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.718246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.051376 (E_RNA) where: Base-Base interactions energy: -541.665 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.924 local terms energy: -280.462411 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 620 Temperature: 1.300000 Total energy: -767.479367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.479367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.930523 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -210.616 Base-Backbone interact. energy: -0.600 local terms energy: -265.452672 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 620 Temperature: 1.350000 Total energy: -682.398503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.398503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.373978 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -193.530 Base-Backbone interact. energy: 1.856 local terms energy: -237.253610 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 621 Temperature: 0.900000 Total energy: -1237.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.180465 (E_RNA) where: Base-Base interactions energy: -860.265 where: short stacking energy: -363.563 Base-Backbone interact. energy: -1.479 local terms energy: -376.436874 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -113.693 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 621 Temperature: 0.950000 Total energy: -1194.235237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.235237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.621513 (E_RNA) where: Base-Base interactions energy: -822.693 where: short stacking energy: -352.926 Base-Backbone interact. energy: -0.923 local terms energy: -371.006026 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 621 Temperature: 1.000000 Total energy: -1169.685064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.685064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.990584 (E_RNA) where: Base-Base interactions energy: -818.584 where: short stacking energy: -338.772 Base-Backbone interact. energy: 0.396 local terms energy: -351.802314 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 621 Temperature: 1.050000 Total energy: -1091.027132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.027132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.309359 (E_RNA) where: Base-Base interactions energy: -734.535 where: short stacking energy: -314.529 Base-Backbone interact. energy: -0.482 local terms energy: -357.293059 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -103.713 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 621 Temperature: 1.100000 Total energy: -1057.442042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.442042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.980899 (E_RNA) where: Base-Base interactions energy: -713.908 where: short stacking energy: -310.175 Base-Backbone interact. energy: -0.708 local terms energy: -343.365144 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -92.593 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 621 Temperature: 1.150000 Total energy: -958.972033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.490288 (E_RNA) where: Base-Base interactions energy: -629.952 where: short stacking energy: -283.362 Base-Backbone interact. energy: -1.690 local terms energy: -327.847917 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 621 Temperature: 1.200000 Total energy: -879.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.457292 (E_RNA) where: Base-Base interactions energy: -594.539 where: short stacking energy: -255.740 Base-Backbone interact. energy: -1.405 local terms energy: -284.513500 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 621 Temperature: 1.250000 Total energy: -829.377630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.377630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.907839 (E_RNA) where: Base-Base interactions energy: -550.920 where: short stacking energy: -230.850 Base-Backbone interact. energy: -0.696 local terms energy: -278.291500 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 621 Temperature: 1.300000 Total energy: -764.162539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.162539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.958083 (E_RNA) where: Base-Base interactions energy: -508.652 where: short stacking energy: -208.162 Base-Backbone interact. energy: 2.781 local terms energy: -259.086490 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 621 Temperature: 1.350000 Total energy: -675.896199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.896199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.995192 (E_RNA) where: Base-Base interactions energy: -455.578 where: short stacking energy: -206.934 Base-Backbone interact. energy: 2.380 local terms energy: -223.796705 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 622 Temperature: 0.900000 Total energy: -1218.588502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.588502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.860145 (E_RNA) where: Base-Base interactions energy: -850.018 where: short stacking energy: -377.431 Base-Backbone interact. energy: -0.505 local terms energy: -368.336553 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -117.321 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 622 Temperature: 0.950000 Total energy: -1214.897979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.897979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.290762 (E_RNA) where: Base-Base interactions energy: -854.531 where: short stacking energy: -361.812 Base-Backbone interact. energy: -0.860 local terms energy: -359.900257 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -109.936 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 622 Temperature: 1.000000 Total energy: -1163.334110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.334110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.536119 (E_RNA) where: Base-Base interactions energy: -793.967 where: short stacking energy: -331.303 Base-Backbone interact. energy: -1.477 local terms energy: -368.092180 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 622 Temperature: 1.050000 Total energy: -1060.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.783499 (E_RNA) where: Base-Base interactions energy: -742.424 where: short stacking energy: -322.173 Base-Backbone interact. energy: -0.621 local terms energy: -317.738316 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 622 Temperature: 1.100000 Total energy: -1038.525168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.525168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.239370 (E_RNA) where: Base-Base interactions energy: -718.315 where: short stacking energy: -304.448 Base-Backbone interact. energy: -0.267 local terms energy: -320.657745 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -95.614 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 622 Temperature: 1.150000 Total energy: -996.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.131920 (E_RNA) where: Base-Base interactions energy: -697.248 where: short stacking energy: -292.645 Base-Backbone interact. energy: 0.290 local terms energy: -300.174475 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -66.304 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 622 Temperature: 1.200000 Total energy: -837.565414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.565414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.535314 (E_RNA) where: Base-Base interactions energy: -556.530 where: short stacking energy: -244.405 Base-Backbone interact. energy: 0.271 local terms energy: -282.276343 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 622 Temperature: 1.250000 Total energy: -804.148206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.148206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.830743 (E_RNA) where: Base-Base interactions energy: -536.000 where: short stacking energy: -236.506 Base-Backbone interact. energy: -2.794 local terms energy: -272.037100 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 622 Temperature: 1.300000 Total energy: -816.243486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.243486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.215337 (E_RNA) where: Base-Base interactions energy: -544.342 where: short stacking energy: -230.994 Base-Backbone interact. energy: -0.725 local terms energy: -272.148019 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 622 Temperature: 1.350000 Total energy: -642.683989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.683989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.969511 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -174.484 Base-Backbone interact. energy: -2.157 local terms energy: -228.050673 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 623 Temperature: 0.900000 Total energy: -1209.985795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.985795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.889646 (E_RNA) where: Base-Base interactions energy: -825.425 where: short stacking energy: -377.026 Base-Backbone interact. energy: -0.665 local terms energy: -384.799388 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -111.635 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 623 Temperature: 0.950000 Total energy: -1170.615095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.615095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.756260 (E_RNA) where: Base-Base interactions energy: -803.474 where: short stacking energy: -339.904 Base-Backbone interact. energy: -0.599 local terms energy: -366.683834 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 623 Temperature: 1.000000 Total energy: -1158.320521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.320521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.632717 (E_RNA) where: Base-Base interactions energy: -781.963 where: short stacking energy: -331.296 Base-Backbone interact. energy: -0.574 local terms energy: -376.095307 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -109.829 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 623 Temperature: 1.050000 Total energy: -1060.222022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.222022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.512598 (E_RNA) where: Base-Base interactions energy: -725.938 where: short stacking energy: -294.439 Base-Backbone interact. energy: -0.367 local terms energy: -335.208039 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -92.941 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 623 Temperature: 1.100000 Total energy: -1061.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.023336 (E_RNA) where: Base-Base interactions energy: -735.409 where: short stacking energy: -324.170 Base-Backbone interact. energy: -0.662 local terms energy: -325.952211 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -95.325 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 623 Temperature: 1.150000 Total energy: -965.001771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.001771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.482842 (E_RNA) where: Base-Base interactions energy: -651.654 where: short stacking energy: -294.399 Base-Backbone interact. energy: 0.373 local terms energy: -314.201670 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -87.409 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 623 Temperature: 1.200000 Total energy: -842.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.473260 (E_RNA) where: Base-Base interactions energy: -558.885 where: short stacking energy: -246.403 Base-Backbone interact. energy: 2.327 local terms energy: -286.915757 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 623 Temperature: 1.250000 Total energy: -799.953230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.953230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429324 (E_RNA) where: Base-Base interactions energy: -538.240 where: short stacking energy: -231.875 Base-Backbone interact. energy: 1.290 local terms energy: -263.478684 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 623 Temperature: 1.300000 Total energy: -786.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.921390 (E_RNA) where: Base-Base interactions energy: -520.734 where: short stacking energy: -226.073 Base-Backbone interact. energy: 2.557 local terms energy: -269.744868 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 623 Temperature: 1.350000 Total energy: -666.313437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.719706 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -183.435 Base-Backbone interact. energy: -1.298 local terms energy: -259.762567 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 624 Temperature: 0.900000 Total energy: -1212.356990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.356990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.722965 (E_RNA) where: Base-Base interactions energy: -834.224 where: short stacking energy: -346.855 Base-Backbone interact. energy: -2.160 local terms energy: -376.338838 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -102.411 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 624 Temperature: 0.950000 Total energy: -1193.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.492674 (E_RNA) where: Base-Base interactions energy: -819.354 where: short stacking energy: -361.869 Base-Backbone interact. energy: -1.009 local terms energy: -374.129353 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -68.188 flat angles C4'-P-C4' energy: -80.849 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -106.273 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 624 Temperature: 1.000000 Total energy: -1171.388995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.388995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.961463 (E_RNA) where: Base-Base interactions energy: -809.859 where: short stacking energy: -349.709 Base-Backbone interact. energy: -0.834 local terms energy: -361.268734 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -107.384 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 624 Temperature: 1.050000 Total energy: -1069.200610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.483465 (E_RNA) where: Base-Base interactions energy: -724.464 where: short stacking energy: -318.299 Base-Backbone interact. energy: -0.799 local terms energy: -344.220472 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 624 Temperature: 1.100000 Total energy: -1016.924109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.924109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.475463 (E_RNA) where: Base-Base interactions energy: -693.863 where: short stacking energy: -287.560 Base-Backbone interact. energy: -1.238 local terms energy: -322.374097 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 624 Temperature: 1.150000 Total energy: -1003.117394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.117394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.186145 (E_RNA) where: Base-Base interactions energy: -674.148 where: short stacking energy: -292.303 Base-Backbone interact. energy: -1.605 local terms energy: -328.433635 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 624 Temperature: 1.200000 Total energy: -831.144169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.144169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.707205 (E_RNA) where: Base-Base interactions energy: -556.460 where: short stacking energy: -250.811 Base-Backbone interact. energy: 0.218 local terms energy: -275.465178 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 624 Temperature: 1.250000 Total energy: -780.974987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.974987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.899685 (E_RNA) where: Base-Base interactions energy: -505.945 where: short stacking energy: -211.913 Base-Backbone interact. energy: -1.513 local terms energy: -275.441400 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 624 Temperature: 1.300000 Total energy: -796.841080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.841080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.403551 (E_RNA) where: Base-Base interactions energy: -528.516 where: short stacking energy: -204.744 Base-Backbone interact. energy: 0.746 local terms energy: -269.633096 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 624 Temperature: 1.350000 Total energy: -661.855595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.855595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.329445 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -181.550 Base-Backbone interact. energy: -0.135 local terms energy: -242.468132 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 625 Temperature: 0.900000 Total energy: -1196.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.768802 (E_RNA) where: Base-Base interactions energy: -817.737 where: short stacking energy: -345.833 Base-Backbone interact. energy: 0.420 local terms energy: -379.451909 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -109.398 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 625 Temperature: 0.950000 Total energy: -1205.237887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.237887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.476856 (E_RNA) where: Base-Base interactions energy: -823.211 where: short stacking energy: -350.154 Base-Backbone interact. energy: -0.155 local terms energy: -382.110657 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 625 Temperature: 1.000000 Total energy: -1172.804213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.804213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.232598 (E_RNA) where: Base-Base interactions energy: -797.941 where: short stacking energy: -335.938 Base-Backbone interact. energy: -0.489 local terms energy: -374.803268 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -87.102 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -109.260 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 625 Temperature: 1.050000 Total energy: -1070.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.004333 (E_RNA) where: Base-Base interactions energy: -728.911 where: short stacking energy: -304.746 Base-Backbone interact. energy: -1.881 local terms energy: -340.212375 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -87.834 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 625 Temperature: 1.100000 Total energy: -1034.792264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.792264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.466857 (E_RNA) where: Base-Base interactions energy: -709.933 where: short stacking energy: -302.451 Base-Backbone interact. energy: -1.302 local terms energy: -324.232212 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -97.042 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 625 Temperature: 1.150000 Total energy: -959.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.561265 (E_RNA) where: Base-Base interactions energy: -645.747 where: short stacking energy: -277.766 Base-Backbone interact. energy: -0.338 local terms energy: -314.476696 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -72.966 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 625 Temperature: 1.200000 Total energy: -842.596146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.596146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.040992 (E_RNA) where: Base-Base interactions energy: -564.582 where: short stacking energy: -239.182 Base-Backbone interact. energy: -2.199 local terms energy: -276.259882 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 625 Temperature: 1.250000 Total energy: -820.187904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.187904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.401346 (E_RNA) where: Base-Base interactions energy: -533.952 where: short stacking energy: -237.698 Base-Backbone interact. energy: 0.338 local terms energy: -289.787213 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 625 Temperature: 1.300000 Total energy: -758.654399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.654399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.371527 (E_RNA) where: Base-Base interactions energy: -490.180 where: short stacking energy: -211.818 Base-Backbone interact. energy: -1.540 local terms energy: -267.650656 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 625 Temperature: 1.350000 Total energy: -668.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.236654 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -185.293 Base-Backbone interact. energy: -2.181 local terms energy: -240.830611 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 626 Temperature: 0.900000 Total energy: -1210.065578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.065578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.308632 (E_RNA) where: Base-Base interactions energy: -849.237 where: short stacking energy: -358.561 Base-Backbone interact. energy: -1.783 local terms energy: -359.288929 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -81.353 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -105.293 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 626 Temperature: 0.950000 Total energy: -1178.355620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.355620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.684705 (E_RNA) where: Base-Base interactions energy: -809.430 where: short stacking energy: -334.795 Base-Backbone interact. energy: -1.460 local terms energy: -367.794451 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 626 Temperature: 1.000000 Total energy: -1200.990359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.990359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.436878 (E_RNA) where: Base-Base interactions energy: -809.393 where: short stacking energy: -348.306 Base-Backbone interact. energy: -1.871 local terms energy: -390.172442 where: bonds (distance) C4'-P energy: -76.393 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -115.427 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 626 Temperature: 1.050000 Total energy: -1060.044475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.044475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.815016 (E_RNA) where: Base-Base interactions energy: -731.255 where: short stacking energy: -314.893 Base-Backbone interact. energy: 1.467 local terms energy: -331.027145 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -87.757 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 626 Temperature: 1.100000 Total energy: -1042.333124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.333124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.860119 (E_RNA) where: Base-Base interactions energy: -694.425 where: short stacking energy: -300.600 Base-Backbone interact. energy: 2.143 local terms energy: -351.578102 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -96.690 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 626 Temperature: 1.150000 Total energy: -956.744920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.744920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.411048 (E_RNA) where: Base-Base interactions energy: -640.575 where: short stacking energy: -292.220 Base-Backbone interact. energy: 1.115 local terms energy: -317.951301 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 626 Temperature: 1.200000 Total energy: -823.884179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.884179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.153724 (E_RNA) where: Base-Base interactions energy: -535.543 where: short stacking energy: -238.068 Base-Backbone interact. energy: -0.382 local terms energy: -289.229099 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 626 Temperature: 1.250000 Total energy: -829.572168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.572168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.789790 (E_RNA) where: Base-Base interactions energy: -549.546 where: short stacking energy: -240.744 Base-Backbone interact. energy: -0.560 local terms energy: -280.683563 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 626 Temperature: 1.300000 Total energy: -774.507847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.507847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.708264 (E_RNA) where: Base-Base interactions energy: -532.384 where: short stacking energy: -220.342 Base-Backbone interact. energy: -2.126 local terms energy: -241.198677 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 626 Temperature: 1.350000 Total energy: -690.616413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.616413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.355277 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -179.682 Base-Backbone interact. energy: 0.822 local terms energy: -268.784355 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 627 Temperature: 0.900000 Total energy: -1235.239985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.239985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.974705 (E_RNA) where: Base-Base interactions energy: -844.996 where: short stacking energy: -367.126 Base-Backbone interact. energy: -1.550 local terms energy: -389.428881 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -119.545 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 627 Temperature: 0.950000 Total energy: -1207.976244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.976244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.579393 (E_RNA) where: Base-Base interactions energy: -823.394 where: short stacking energy: -341.686 Base-Backbone interact. energy: -0.140 local terms energy: -385.046046 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -82.668 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 627 Temperature: 1.000000 Total energy: -1155.459985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.459985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.218367 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -345.883 Base-Backbone interact. energy: -1.166 local terms energy: -341.375343 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -96.865 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 627 Temperature: 1.050000 Total energy: -1060.050348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.050348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.425693 (E_RNA) where: Base-Base interactions energy: -711.487 where: short stacking energy: -321.370 Base-Backbone interact. energy: -1.477 local terms energy: -347.462546 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -102.267 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 627 Temperature: 1.100000 Total energy: -1011.621019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.621019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.861042 (E_RNA) where: Base-Base interactions energy: -688.901 where: short stacking energy: -295.374 Base-Backbone interact. energy: -0.490 local terms energy: -323.469591 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -86.761 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 627 Temperature: 1.150000 Total energy: -987.317645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.317645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.090595 (E_RNA) where: Base-Base interactions energy: -669.319 where: short stacking energy: -277.942 Base-Backbone interact. energy: -1.045 local terms energy: -317.726874 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 627 Temperature: 1.200000 Total energy: -877.840932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.840932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.485671 (E_RNA) where: Base-Base interactions energy: -574.198 where: short stacking energy: -244.103 Base-Backbone interact. energy: 0.725 local terms energy: -305.012326 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 627 Temperature: 1.250000 Total energy: -807.533755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.533755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.171711 (E_RNA) where: Base-Base interactions energy: -543.811 where: short stacking energy: -225.681 Base-Backbone interact. energy: -0.182 local terms energy: -264.179119 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 627 Temperature: 1.300000 Total energy: -784.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.605723 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -228.725 Base-Backbone interact. energy: -0.122 local terms energy: -249.147416 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 627 Temperature: 1.350000 Total energy: -665.218821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.218821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.596153 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -197.162 Base-Backbone interact. energy: 3.132 local terms energy: -245.375859 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 628 Temperature: 0.900000 Total energy: -1227.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.237295 (E_RNA) where: Base-Base interactions energy: -816.694 where: short stacking energy: -358.650 Base-Backbone interact. energy: -1.008 local terms energy: -410.535313 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -115.613 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 628 Temperature: 0.950000 Total energy: -1215.575448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.575448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.681311 (E_RNA) where: Base-Base interactions energy: -832.928 where: short stacking energy: -367.716 Base-Backbone interact. energy: -0.440 local terms energy: -383.313584 where: bonds (distance) C4'-P energy: -78.381 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -113.130 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 628 Temperature: 1.000000 Total energy: -1155.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.158276 (E_RNA) where: Base-Base interactions energy: -803.661 where: short stacking energy: -345.136 Base-Backbone interact. energy: -1.169 local terms energy: -351.328158 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -95.587 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 628 Temperature: 1.050000 Total energy: -1077.639352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.639352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.127689 (E_RNA) where: Base-Base interactions energy: -730.135 where: short stacking energy: -326.503 Base-Backbone interact. energy: -0.756 local terms energy: -347.236872 where: bonds (distance) C4'-P energy: -66.266 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -99.712 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 628 Temperature: 1.100000 Total energy: -1040.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.982258 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -310.088 Base-Backbone interact. energy: 0.238 local terms energy: -336.161094 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 628 Temperature: 1.150000 Total energy: -994.145291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.145291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.583918 (E_RNA) where: Base-Base interactions energy: -686.829 where: short stacking energy: -271.468 Base-Backbone interact. energy: -0.777 local terms energy: -306.977978 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 628 Temperature: 1.200000 Total energy: -857.695423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.695423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.208926 (E_RNA) where: Base-Base interactions energy: -573.336 where: short stacking energy: -235.942 Base-Backbone interact. energy: -0.332 local terms energy: -284.541052 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 628 Temperature: 1.250000 Total energy: -768.087267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.045961 (E_RNA) where: Base-Base interactions energy: -501.421 where: short stacking energy: -215.449 Base-Backbone interact. energy: 0.528 local terms energy: -268.153349 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 628 Temperature: 1.300000 Total energy: -795.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.407998 (E_RNA) where: Base-Base interactions energy: -524.547 where: short stacking energy: -221.955 Base-Backbone interact. energy: -1.801 local terms energy: -270.059965 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 628 Temperature: 1.350000 Total energy: -679.176289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.176289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.170632 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -200.839 Base-Backbone interact. energy: 0.384 local terms energy: -247.593852 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 629 Temperature: 0.900000 Total energy: -1211.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.150241 (E_RNA) where: Base-Base interactions energy: -827.499 where: short stacking energy: -363.872 Base-Backbone interact. energy: -1.379 local terms energy: -383.272509 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -84.036 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 629 Temperature: 0.950000 Total energy: -1215.155218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.155218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.494817 (E_RNA) where: Base-Base interactions energy: -846.326 where: short stacking energy: -366.406 Base-Backbone interact. energy: 1.228 local terms energy: -370.397007 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -114.855 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 629 Temperature: 1.000000 Total energy: -1157.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.104963 (E_RNA) where: Base-Base interactions energy: -800.294 where: short stacking energy: -321.460 Base-Backbone interact. energy: -1.142 local terms energy: -356.668820 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 629 Temperature: 1.050000 Total energy: -1076.048136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.048136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.579760 (E_RNA) where: Base-Base interactions energy: -740.542 where: short stacking energy: -313.192 Base-Backbone interact. energy: 1.625 local terms energy: -337.662820 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 629 Temperature: 1.100000 Total energy: -1019.161045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.161045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.478585 (E_RNA) where: Base-Base interactions energy: -675.322 where: short stacking energy: -306.096 Base-Backbone interact. energy: 0.602 local terms energy: -345.758257 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 629 Temperature: 1.150000 Total energy: -942.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.006614 (E_RNA) where: Base-Base interactions energy: -618.393 where: short stacking energy: -269.480 Base-Backbone interact. energy: -0.294 local terms energy: -324.318883 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -71.252 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -85.575 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 629 Temperature: 1.200000 Total energy: -982.478096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.478096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.383869 (E_RNA) where: Base-Base interactions energy: -666.631 where: short stacking energy: -288.627 Base-Backbone interact. energy: -3.204 local terms energy: -313.549082 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -83.562 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 629 Temperature: 1.250000 Total energy: -806.761068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.761068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.292662 (E_RNA) where: Base-Base interactions energy: -521.949 where: short stacking energy: -208.826 Base-Backbone interact. energy: 0.167 local terms energy: -285.509815 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 629 Temperature: 1.300000 Total energy: -783.771416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.771416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.734747 (E_RNA) where: Base-Base interactions energy: -510.045 where: short stacking energy: -222.330 Base-Backbone interact. energy: -1.311 local terms energy: -274.378212 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 629 Temperature: 1.350000 Total energy: -667.602802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.602802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.518081 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -168.764 Base-Backbone interact. energy: 0.862 local terms energy: -263.167963 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 630 Temperature: 0.900000 Total energy: -1236.641296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.641296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.276109 (E_RNA) where: Base-Base interactions energy: -852.390 where: short stacking energy: -363.451 Base-Backbone interact. energy: -0.543 local terms energy: -384.343538 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -113.337 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 630 Temperature: 0.950000 Total energy: -1179.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.471883 (E_RNA) where: Base-Base interactions energy: -804.530 where: short stacking energy: -332.289 Base-Backbone interact. energy: -1.757 local terms energy: -373.185272 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -77.919 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -105.222 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 630 Temperature: 1.000000 Total energy: -1150.037414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.037414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.321794 (E_RNA) where: Base-Base interactions energy: -777.950 where: short stacking energy: -347.208 Base-Backbone interact. energy: -0.182 local terms energy: -372.190002 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -104.643 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 630 Temperature: 1.050000 Total energy: -1082.440269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.440269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.053145 (E_RNA) where: Base-Base interactions energy: -743.653 where: short stacking energy: -328.952 Base-Backbone interact. energy: 2.102 local terms energy: -341.502102 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -99.998 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 630 Temperature: 1.100000 Total energy: -1027.456019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.456019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.987240 (E_RNA) where: Base-Base interactions energy: -681.107 where: short stacking energy: -294.829 Base-Backbone interact. energy: -0.782 local terms energy: -346.098317 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -90.306 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 630 Temperature: 1.150000 Total energy: -939.747576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.747576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.002136 (E_RNA) where: Base-Base interactions energy: -640.404 where: short stacking energy: -293.411 Base-Backbone interact. energy: -0.602 local terms energy: -299.995710 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 630 Temperature: 1.200000 Total energy: -956.406547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.406547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.873025 (E_RNA) where: Base-Base interactions energy: -636.061 where: short stacking energy: -305.972 Base-Backbone interact. energy: -1.937 local terms energy: -319.875332 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 630 Temperature: 1.250000 Total energy: -801.229252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.229252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.495078 (E_RNA) where: Base-Base interactions energy: -513.345 where: short stacking energy: -221.555 Base-Backbone interact. energy: -1.051 local terms energy: -288.098818 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 630 Temperature: 1.300000 Total energy: -762.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.299016 (E_RNA) where: Base-Base interactions energy: -482.174 where: short stacking energy: -206.493 Base-Backbone interact. energy: 0.606 local terms energy: -282.731222 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 630 Temperature: 1.350000 Total energy: -660.945983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.945983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.791111 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -188.001 Base-Backbone interact. energy: 2.094 local terms energy: -243.627985 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 631 Temperature: 0.900000 Total energy: -1253.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.895593 (E_RNA) where: Base-Base interactions energy: -858.892 where: short stacking energy: -360.971 Base-Backbone interact. energy: -0.607 local terms energy: -394.396487 where: bonds (distance) C4'-P energy: -75.634 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -116.473 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 631 Temperature: 0.950000 Total energy: -1191.844768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.844768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.239784 (E_RNA) where: Base-Base interactions energy: -827.078 where: short stacking energy: -343.773 Base-Backbone interact. energy: -1.368 local terms energy: -363.793520 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -74.034 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -107.585 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 631 Temperature: 1.000000 Total energy: -1132.456595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.456595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.904926 (E_RNA) where: Base-Base interactions energy: -777.557 where: short stacking energy: -313.220 Base-Backbone interact. energy: -0.939 local terms energy: -354.409645 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 631 Temperature: 1.050000 Total energy: -1078.782469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.782469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.445919 (E_RNA) where: Base-Base interactions energy: -745.924 where: short stacking energy: -305.441 Base-Backbone interact. energy: 1.820 local terms energy: -335.341730 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -69.471 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -89.522 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 631 Temperature: 1.100000 Total energy: -1046.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.258327 (E_RNA) where: Base-Base interactions energy: -695.759 where: short stacking energy: -307.951 Base-Backbone interact. energy: -0.800 local terms energy: -350.699060 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -56.381 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 631 Temperature: 1.150000 Total energy: -997.255265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.255265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.657348 (E_RNA) where: Base-Base interactions energy: -676.913 where: short stacking energy: -286.909 Base-Backbone interact. energy: -0.215 local terms energy: -320.529267 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -77.266 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -96.110 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 631 Temperature: 1.200000 Total energy: -902.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.426017 (E_RNA) where: Base-Base interactions energy: -608.968 where: short stacking energy: -257.174 Base-Backbone interact. energy: 4.764 local terms energy: -299.221986 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 631 Temperature: 1.250000 Total energy: -786.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.377111 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -217.298 Base-Backbone interact. energy: -3.323 local terms energy: -274.968671 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 631 Temperature: 1.300000 Total energy: -788.126349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.126349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.973233 (E_RNA) where: Base-Base interactions energy: -523.582 where: short stacking energy: -230.385 Base-Backbone interact. energy: -1.684 local terms energy: -264.707823 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 631 Temperature: 1.350000 Total energy: -679.940911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.940911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.099229 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -180.548 Base-Backbone interact. energy: 1.034 local terms energy: -254.484374 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 632 Temperature: 0.900000 Total energy: -1218.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.152897 (E_RNA) where: Base-Base interactions energy: -826.983 where: short stacking energy: -363.187 Base-Backbone interact. energy: 0.058 local terms energy: -392.227593 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -113.460 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 632 Temperature: 0.950000 Total energy: -1210.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.212311 (E_RNA) where: Base-Base interactions energy: -832.577 where: short stacking energy: -368.258 Base-Backbone interact. energy: -1.421 local terms energy: -377.214615 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -56.952 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 632 Temperature: 1.000000 Total energy: -1163.199631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.875665 (E_RNA) where: Base-Base interactions energy: -800.639 where: short stacking energy: -323.971 Base-Backbone interact. energy: -0.951 local terms energy: -362.285859 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -73.567 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -104.566 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 632 Temperature: 1.050000 Total energy: -1053.929664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.929664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.417175 (E_RNA) where: Base-Base interactions energy: -712.013 where: short stacking energy: -292.622 Base-Backbone interact. energy: -0.389 local terms energy: -342.014664 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -93.544 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 632 Temperature: 1.100000 Total energy: -1009.250888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.250888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.597262 (E_RNA) where: Base-Base interactions energy: -675.056 where: short stacking energy: -285.442 Base-Backbone interact. energy: 1.023 local terms energy: -335.565101 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -85.591 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 632 Temperature: 1.150000 Total energy: -1010.731354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.731354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.496796 (E_RNA) where: Base-Base interactions energy: -686.120 where: short stacking energy: -295.600 Base-Backbone interact. energy: -0.519 local terms energy: -324.857802 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -86.983 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 632 Temperature: 1.200000 Total energy: -909.245380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.245380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.659881 (E_RNA) where: Base-Base interactions energy: -606.357 where: short stacking energy: -261.685 Base-Backbone interact. energy: -0.513 local terms energy: -302.789614 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 632 Temperature: 1.250000 Total energy: -819.555056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.555056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.502510 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -223.624 Base-Backbone interact. energy: 0.502 local terms energy: -280.820002 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 632 Temperature: 1.300000 Total energy: -765.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.884079 (E_RNA) where: Base-Base interactions energy: -518.270 where: short stacking energy: -209.310 Base-Backbone interact. energy: -0.980 local terms energy: -246.634355 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 632 Temperature: 1.350000 Total energy: -666.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.650026 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -175.005 Base-Backbone interact. energy: -1.232 local terms energy: -248.957044 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 633 Temperature: 0.900000 Total energy: -1220.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.718396 (E_RNA) where: Base-Base interactions energy: -838.297 where: short stacking energy: -363.640 Base-Backbone interact. energy: -0.826 local terms energy: -381.595048 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -114.384 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 633 Temperature: 0.950000 Total energy: -1225.304598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.304598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.639537 (E_RNA) where: Base-Base interactions energy: -825.672 where: short stacking energy: -363.872 Base-Backbone interact. energy: -0.903 local terms energy: -399.064721 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -61.416 tors. eta vs tors. theta energy: -116.416 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 633 Temperature: 1.000000 Total energy: -1147.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.627282 (E_RNA) where: Base-Base interactions energy: -797.619 where: short stacking energy: -318.928 Base-Backbone interact. energy: 1.220 local terms energy: -351.227806 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -100.072 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 633 Temperature: 1.050000 Total energy: -1055.018802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.018802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.247651 (E_RNA) where: Base-Base interactions energy: -716.021 where: short stacking energy: -306.424 Base-Backbone interact. energy: -0.330 local terms energy: -339.895751 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 633 Temperature: 1.100000 Total energy: -1002.454272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.454272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.781616 (E_RNA) where: Base-Base interactions energy: -689.732 where: short stacking energy: -301.476 Base-Backbone interact. energy: 1.307 local terms energy: -314.356930 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 633 Temperature: 1.150000 Total energy: -1002.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.219744 (E_RNA) where: Base-Base interactions energy: -673.923 where: short stacking energy: -285.069 Base-Backbone interact. energy: 0.699 local terms energy: -329.994917 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 633 Temperature: 1.200000 Total energy: -933.790898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.790898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.754878 (E_RNA) where: Base-Base interactions energy: -641.981 where: short stacking energy: -253.817 Base-Backbone interact. energy: -0.816 local terms energy: -294.957954 where: bonds (distance) C4'-P energy: -66.145 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 633 Temperature: 1.250000 Total energy: -825.182177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.182177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.432890 (E_RNA) where: Base-Base interactions energy: -545.777 where: short stacking energy: -239.506 Base-Backbone interact. energy: 0.683 local terms energy: -281.338870 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 633 Temperature: 1.300000 Total energy: -771.976012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.976012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.318303 (E_RNA) where: Base-Base interactions energy: -514.238 where: short stacking energy: -207.402 Base-Backbone interact. energy: -0.774 local terms energy: -257.306633 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 633 Temperature: 1.350000 Total energy: -676.970180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.970180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.559457 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -196.679 Base-Backbone interact. energy: 0.029 local terms energy: -244.037166 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 634 Temperature: 0.900000 Total energy: -1230.695221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.695221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.207374 (E_RNA) where: Base-Base interactions energy: -848.911 where: short stacking energy: -366.614 Base-Backbone interact. energy: 0.608 local terms energy: -382.904830 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -113.671 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 634 Temperature: 0.950000 Total energy: -1203.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.406313 (E_RNA) where: Base-Base interactions energy: -816.014 where: short stacking energy: -360.460 Base-Backbone interact. energy: -0.887 local terms energy: -387.504879 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -106.853 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 634 Temperature: 1.000000 Total energy: -1145.296169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.296169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.692889 (E_RNA) where: Base-Base interactions energy: -776.944 where: short stacking energy: -324.077 Base-Backbone interact. energy: -1.796 local terms energy: -366.952964 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 634 Temperature: 1.050000 Total energy: -1048.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.050003 (E_RNA) where: Base-Base interactions energy: -705.458 where: short stacking energy: -311.729 Base-Backbone interact. energy: -1.825 local terms energy: -341.766770 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 634 Temperature: 1.100000 Total energy: -1053.969704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.969704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.552153 (E_RNA) where: Base-Base interactions energy: -726.250 where: short stacking energy: -300.001 Base-Backbone interact. energy: 1.369 local terms energy: -329.670368 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -91.492 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 634 Temperature: 1.150000 Total energy: -957.617611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.617611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.857173 (E_RNA) where: Base-Base interactions energy: -646.296 where: short stacking energy: -283.775 Base-Backbone interact. energy: -0.984 local terms energy: -310.576819 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 634 Temperature: 1.200000 Total energy: -927.580650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.580650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.049447 (E_RNA) where: Base-Base interactions energy: -638.394 where: short stacking energy: -257.702 Base-Backbone interact. energy: -1.851 local terms energy: -287.804830 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 634 Temperature: 1.250000 Total energy: -834.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.082461 (E_RNA) where: Base-Base interactions energy: -570.735 where: short stacking energy: -233.697 Base-Backbone interact. energy: -1.677 local terms energy: -263.670677 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 634 Temperature: 1.300000 Total energy: -744.223571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.223571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.253940 (E_RNA) where: Base-Base interactions energy: -475.093 where: short stacking energy: -192.752 Base-Backbone interact. energy: 2.343 local terms energy: -272.503866 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 634 Temperature: 1.350000 Total energy: -689.983655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.983655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.459428 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.819 local terms energy: -249.611394 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 635 Temperature: 0.900000 Total energy: -1230.889439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.889439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.953987 (E_RNA) where: Base-Base interactions energy: -831.909 where: short stacking energy: -354.020 Base-Backbone interact. energy: -1.577 local terms energy: -397.467966 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -58.121 tors. eta vs tors. theta energy: -120.261 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 635 Temperature: 0.950000 Total energy: -1191.048499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.048499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.324444 (E_RNA) where: Base-Base interactions energy: -814.103 where: short stacking energy: -364.187 Base-Backbone interact. energy: -0.951 local terms energy: -376.270967 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -82.220 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -106.746 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 635 Temperature: 1.000000 Total energy: -1139.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.013519 (E_RNA) where: Base-Base interactions energy: -798.928 where: short stacking energy: -320.676 Base-Backbone interact. energy: -0.736 local terms energy: -340.349119 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 635 Temperature: 1.050000 Total energy: -1061.631355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.631355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.409817 (E_RNA) where: Base-Base interactions energy: -725.021 where: short stacking energy: -299.141 Base-Backbone interact. energy: -0.774 local terms energy: -336.615224 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -85.894 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 635 Temperature: 1.100000 Total energy: -976.884485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.884485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.661420 (E_RNA) where: Base-Base interactions energy: -664.401 where: short stacking energy: -303.189 Base-Backbone interact. energy: -0.977 local terms energy: -312.283569 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -78.407 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 635 Temperature: 1.150000 Total energy: -963.223197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.223197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.078104 (E_RNA) where: Base-Base interactions energy: -627.078 where: short stacking energy: -283.244 Base-Backbone interact. energy: -0.703 local terms energy: -336.296302 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -89.985 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 635 Temperature: 1.200000 Total energy: -939.928703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.928703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.743802 (E_RNA) where: Base-Base interactions energy: -636.925 where: short stacking energy: -268.612 Base-Backbone interact. energy: -0.707 local terms energy: -303.111820 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 635 Temperature: 1.250000 Total energy: -815.843725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.843725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.252974 (E_RNA) where: Base-Base interactions energy: -542.115 where: short stacking energy: -216.115 Base-Backbone interact. energy: -1.541 local terms energy: -273.596950 where: bonds (distance) C4'-P energy: -72.644 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 635 Temperature: 1.300000 Total energy: -726.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.458059 (E_RNA) where: Base-Base interactions energy: -477.219 where: short stacking energy: -215.724 Base-Backbone interact. energy: 0.979 local terms energy: -256.217633 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 635 Temperature: 1.350000 Total energy: -681.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.876696 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -195.099 Base-Backbone interact. energy: 0.936 local terms energy: -246.307257 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 636 Temperature: 0.900000 Total energy: -1210.133170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.133170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.495958 (E_RNA) where: Base-Base interactions energy: -830.942 where: short stacking energy: -365.635 Base-Backbone interact. energy: -0.159 local terms energy: -379.395586 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -71.981 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 636 Temperature: 0.950000 Total energy: -1204.070055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.070055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.564797 (E_RNA) where: Base-Base interactions energy: -838.413 where: short stacking energy: -363.621 Base-Backbone interact. energy: -0.834 local terms energy: -365.317700 where: bonds (distance) C4'-P energy: -68.325 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -116.234 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 636 Temperature: 1.000000 Total energy: -1155.279433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.279433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.322504 (E_RNA) where: Base-Base interactions energy: -804.054 where: short stacking energy: -346.131 Base-Backbone interact. energy: -0.549 local terms energy: -351.720458 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -67.090 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -98.606 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 636 Temperature: 1.050000 Total energy: -1069.097149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.097149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.561528 (E_RNA) where: Base-Base interactions energy: -714.501 where: short stacking energy: -316.463 Base-Backbone interact. energy: -0.320 local terms energy: -354.740008 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -74.991 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 636 Temperature: 1.100000 Total energy: -992.714464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.714464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.943006 (E_RNA) where: Base-Base interactions energy: -662.637 where: short stacking energy: -293.890 Base-Backbone interact. energy: -0.928 local terms energy: -329.378174 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -88.255 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 636 Temperature: 1.150000 Total energy: -983.853722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.853722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.401178 (E_RNA) where: Base-Base interactions energy: -666.635 where: short stacking energy: -291.313 Base-Backbone interact. energy: -1.995 local terms energy: -315.771419 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 636 Temperature: 1.200000 Total energy: -967.400070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.400070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.668135 (E_RNA) where: Base-Base interactions energy: -668.606 where: short stacking energy: -290.506 Base-Backbone interact. energy: -0.027 local terms energy: -299.034848 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -86.437 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 636 Temperature: 1.250000 Total energy: -810.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.912174 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -231.376 Base-Backbone interact. energy: -1.800 local terms energy: -289.161593 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 636 Temperature: 1.300000 Total energy: -724.926007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.926007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.157278 (E_RNA) where: Base-Base interactions energy: -458.864 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.940 local terms energy: -268.353363 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 636 Temperature: 1.350000 Total energy: -670.990393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.990393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.590549 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -183.324 Base-Backbone interact. energy: 3.851 local terms energy: -254.025124 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 637 Temperature: 0.900000 Total energy: -1198.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.334015 (E_RNA) where: Base-Base interactions energy: -822.775 where: short stacking energy: -359.115 Base-Backbone interact. energy: -0.817 local terms energy: -375.742335 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -106.563 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 637 Temperature: 0.950000 Total energy: -1162.811072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.811072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.196680 (E_RNA) where: Base-Base interactions energy: -796.059 where: short stacking energy: -325.971 Base-Backbone interact. energy: 0.501 local terms energy: -367.638138 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 637 Temperature: 1.000000 Total energy: -1169.522696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.522696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.757892 (E_RNA) where: Base-Base interactions energy: -795.628 where: short stacking energy: -356.089 Base-Backbone interact. energy: -1.598 local terms energy: -372.531883 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -117.824 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 637 Temperature: 1.050000 Total energy: -1073.866239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.866239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.689366 (E_RNA) where: Base-Base interactions energy: -736.776 where: short stacking energy: -306.352 Base-Backbone interact. energy: -0.829 local terms energy: -337.084722 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 637 Temperature: 1.100000 Total energy: -1018.171928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.951763 (E_RNA) where: Base-Base interactions energy: -688.192 where: short stacking energy: -296.727 Base-Backbone interact. energy: -0.023 local terms energy: -330.736744 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 637 Temperature: 1.150000 Total energy: -983.786731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.786731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.175182 (E_RNA) where: Base-Base interactions energy: -670.811 where: short stacking energy: -289.798 Base-Backbone interact. energy: -1.741 local terms energy: -311.623609 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -90.226 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 637 Temperature: 1.200000 Total energy: -968.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.381822 (E_RNA) where: Base-Base interactions energy: -649.177 where: short stacking energy: -256.106 Base-Backbone interact. energy: -0.875 local terms energy: -319.329646 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -70.156 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 637 Temperature: 1.250000 Total energy: -805.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.921210 (E_RNA) where: Base-Base interactions energy: -554.429 where: short stacking energy: -224.059 Base-Backbone interact. energy: 2.074 local terms energy: -254.566575 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 637 Temperature: 1.300000 Total energy: -693.048496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.048496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.312751 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -194.653 Base-Backbone interact. energy: -0.840 local terms energy: -256.408635 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -71.290 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 637 Temperature: 1.350000 Total energy: -687.834338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.834338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891371 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -204.786 Base-Backbone interact. energy: 0.209 local terms energy: -249.115661 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 638 Temperature: 0.900000 Total energy: -1216.019229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.019229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.698551 (E_RNA) where: Base-Base interactions energy: -835.043 where: short stacking energy: -376.760 Base-Backbone interact. energy: 0.212 local terms energy: -381.866799 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 638 Temperature: 0.950000 Total energy: -1159.123914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.123914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.013647 (E_RNA) where: Base-Base interactions energy: -801.049 where: short stacking energy: -336.387 Base-Backbone interact. energy: 0.293 local terms energy: -360.257443 where: bonds (distance) C4'-P energy: -63.827 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 638 Temperature: 1.000000 Total energy: -1163.709205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.709205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.939224 (E_RNA) where: Base-Base interactions energy: -807.152 where: short stacking energy: -348.623 Base-Backbone interact. energy: -0.806 local terms energy: -355.981767 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -109.771 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 638 Temperature: 1.050000 Total energy: -1062.696264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.696264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.311287 (E_RNA) where: Base-Base interactions energy: -722.854 where: short stacking energy: -317.332 Base-Backbone interact. energy: -1.512 local terms energy: -338.944742 where: bonds (distance) C4'-P energy: -62.964 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -92.173 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 638 Temperature: 1.100000 Total energy: -985.393399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.393399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.340108 (E_RNA) where: Base-Base interactions energy: -653.507 where: short stacking energy: -272.740 Base-Backbone interact. energy: -0.928 local terms energy: -331.905005 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -74.681 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 638 Temperature: 1.150000 Total energy: -950.366196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.366196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.780810 (E_RNA) where: Base-Base interactions energy: -642.364 where: short stacking energy: -295.394 Base-Backbone interact. energy: -0.323 local terms energy: -308.094556 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -88.349 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 638 Temperature: 1.200000 Total energy: -958.398621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.398621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.263720 (E_RNA) where: Base-Base interactions energy: -654.357 where: short stacking energy: -279.559 Base-Backbone interact. energy: 2.067 local terms energy: -306.973561 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 638 Temperature: 1.250000 Total energy: -803.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.400792 (E_RNA) where: Base-Base interactions energy: -533.929 where: short stacking energy: -229.316 Base-Backbone interact. energy: -1.094 local terms energy: -269.377688 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 638 Temperature: 1.300000 Total energy: -706.771858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.771858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.318818 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -210.675 Base-Backbone interact. energy: -0.974 local terms energy: -259.062590 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 638 Temperature: 1.350000 Total energy: -662.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.549165 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.833 local terms energy: -249.791225 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 639 Temperature: 0.900000 Total energy: -1209.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.108458 (E_RNA) where: Base-Base interactions energy: -818.975 where: short stacking energy: -355.187 Base-Backbone interact. energy: -1.727 local terms energy: -389.406819 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -110.867 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 639 Temperature: 0.950000 Total energy: -1200.807371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.807371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.169074 (E_RNA) where: Base-Base interactions energy: -823.081 where: short stacking energy: -365.326 Base-Backbone interact. energy: -0.947 local terms energy: -377.141157 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -112.333 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 639 Temperature: 1.000000 Total energy: -1131.845329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.636591 (E_RNA) where: Base-Base interactions energy: -771.166 where: short stacking energy: -306.994 Base-Backbone interact. energy: -0.160 local terms energy: -361.310555 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 639 Temperature: 1.050000 Total energy: -1032.150709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.150709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.828771 (E_RNA) where: Base-Base interactions energy: -670.116 where: short stacking energy: -287.344 Base-Backbone interact. energy: -1.727 local terms energy: -360.986010 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 639 Temperature: 1.100000 Total energy: -1057.847579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.847579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.154007 (E_RNA) where: Base-Base interactions energy: -721.585 where: short stacking energy: -306.229 Base-Backbone interact. energy: -1.837 local terms energy: -334.731539 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -98.080 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 639 Temperature: 1.150000 Total energy: -952.881210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.881210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.737068 (E_RNA) where: Base-Base interactions energy: -626.580 where: short stacking energy: -279.334 Base-Backbone interact. energy: -1.607 local terms energy: -326.550409 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 639 Temperature: 1.200000 Total energy: -934.191862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.191862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.399120 (E_RNA) where: Base-Base interactions energy: -627.936 where: short stacking energy: -267.949 Base-Backbone interact. energy: -2.186 local terms energy: -305.277666 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -81.966 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 639 Temperature: 1.250000 Total energy: -795.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.129569 (E_RNA) where: Base-Base interactions energy: -535.805 where: short stacking energy: -216.232 Base-Backbone interact. energy: -0.062 local terms energy: -260.262402 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 639 Temperature: 1.300000 Total energy: -702.060011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.060011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.359216 (E_RNA) where: Base-Base interactions energy: -452.475 where: short stacking energy: -212.868 Base-Backbone interact. energy: -1.266 local terms energy: -249.617943 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 639 Temperature: 1.350000 Total energy: -663.125266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.125266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.250839 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -183.908 Base-Backbone interact. energy: 3.138 local terms energy: -256.760569 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 640 Temperature: 0.900000 Total energy: -1224.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.153048 (E_RNA) where: Base-Base interactions energy: -848.016 where: short stacking energy: -375.537 Base-Backbone interact. energy: -1.972 local terms energy: -375.164809 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -110.481 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 640 Temperature: 0.950000 Total energy: -1186.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.589687 (E_RNA) where: Base-Base interactions energy: -818.071 where: short stacking energy: -351.062 Base-Backbone interact. energy: -0.815 local terms energy: -367.703480 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -115.653 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 640 Temperature: 1.000000 Total energy: -1178.366424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.366424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.850895 (E_RNA) where: Base-Base interactions energy: -822.469 where: short stacking energy: -352.774 Base-Backbone interact. energy: -0.340 local terms energy: -356.041514 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 640 Temperature: 1.050000 Total energy: -1035.103493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.103493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.507735 (E_RNA) where: Base-Base interactions energy: -683.911 where: short stacking energy: -300.163 Base-Backbone interact. energy: 0.123 local terms energy: -351.719084 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -90.809 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 640 Temperature: 1.100000 Total energy: -1019.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.264659 (E_RNA) where: Base-Base interactions energy: -690.210 where: short stacking energy: -306.526 Base-Backbone interact. energy: -1.074 local terms energy: -328.980692 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -73.130 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -91.126 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 640 Temperature: 1.150000 Total energy: -958.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.065549 (E_RNA) where: Base-Base interactions energy: -649.799 where: short stacking energy: -262.748 Base-Backbone interact. energy: -1.914 local terms energy: -307.352922 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -79.226 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 640 Temperature: 1.200000 Total energy: -846.289917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.289917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.225991 (E_RNA) where: Base-Base interactions energy: -589.619 where: short stacking energy: -250.461 Base-Backbone interact. energy: -0.445 local terms energy: -257.161932 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 640 Temperature: 1.250000 Total energy: -866.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.138264 (E_RNA) where: Base-Base interactions energy: -581.973 where: short stacking energy: -234.315 Base-Backbone interact. energy: 2.258 local terms energy: -287.422555 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -72.079 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 640 Temperature: 1.300000 Total energy: -718.961803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.929918 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -225.083 Base-Backbone interact. energy: -1.278 local terms energy: -249.972313 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 640 Temperature: 1.350000 Total energy: -674.769170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.769170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.314519 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -188.180 Base-Backbone interact. energy: 2.543 local terms energy: -253.107208 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 641 Temperature: 0.900000 Total energy: -1222.974327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.974327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.299643 (E_RNA) where: Base-Base interactions energy: -849.355 where: short stacking energy: -360.615 Base-Backbone interact. energy: 0.014 local terms energy: -373.958632 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -80.212 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -109.926 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 641 Temperature: 0.950000 Total energy: -1198.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.079470 (E_RNA) where: Base-Base interactions energy: -796.613 where: short stacking energy: -340.502 Base-Backbone interact. energy: -0.230 local terms energy: -402.236970 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -109.423 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 641 Temperature: 1.000000 Total energy: -1175.789935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.168762 (E_RNA) where: Base-Base interactions energy: -823.438 where: short stacking energy: -336.793 Base-Backbone interact. energy: -2.347 local terms energy: -351.383492 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -50.849 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 641 Temperature: 1.050000 Total energy: -1037.884566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.884566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.523871 (E_RNA) where: Base-Base interactions energy: -695.300 where: short stacking energy: -285.643 Base-Backbone interact. energy: -0.400 local terms energy: -342.824794 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 641 Temperature: 1.100000 Total energy: -1029.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.978359 (E_RNA) where: Base-Base interactions energy: -700.307 where: short stacking energy: -299.424 Base-Backbone interact. energy: 2.069 local terms energy: -331.740634 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 641 Temperature: 1.150000 Total energy: -973.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.140625 (E_RNA) where: Base-Base interactions energy: -664.372 where: short stacking energy: -282.673 Base-Backbone interact. energy: -0.117 local terms energy: -309.651156 where: bonds (distance) C4'-P energy: -64.081 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 641 Temperature: 1.200000 Total energy: -881.924297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.924297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.439171 (E_RNA) where: Base-Base interactions energy: -593.409 where: short stacking energy: -235.694 Base-Backbone interact. energy: 0.084 local terms energy: -289.114120 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 641 Temperature: 1.250000 Total energy: -868.708614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.708614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.086692 (E_RNA) where: Base-Base interactions energy: -589.535 where: short stacking energy: -236.260 Base-Backbone interact. energy: -0.789 local terms energy: -278.763032 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 641 Temperature: 1.300000 Total energy: -722.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.845035 (E_RNA) where: Base-Base interactions energy: -454.996 where: short stacking energy: -212.113 Base-Backbone interact. energy: -0.024 local terms energy: -268.825249 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 641 Temperature: 1.350000 Total energy: -696.368815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.368815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.119040 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -189.358 Base-Backbone interact. energy: -0.414 local terms energy: -265.629004 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 642 Temperature: 0.900000 Total energy: -1237.879837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.879837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.234864 (E_RNA) where: Base-Base interactions energy: -850.707 where: short stacking energy: -369.519 Base-Backbone interact. energy: -1.453 local terms energy: -386.075250 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -74.631 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -116.155 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 642 Temperature: 0.950000 Total energy: -1205.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.665416 (E_RNA) where: Base-Base interactions energy: -815.630 where: short stacking energy: -365.865 Base-Backbone interact. energy: 0.156 local terms energy: -390.191573 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 642 Temperature: 1.000000 Total energy: -1162.269571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.269571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.860665 (E_RNA) where: Base-Base interactions energy: -794.914 where: short stacking energy: -327.088 Base-Backbone interact. energy: 2.496 local terms energy: -370.442679 where: bonds (distance) C4'-P energy: -67.409 bonds (distance) P-C4' energy: -73.578 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 642 Temperature: 1.050000 Total energy: -1054.856146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.634623 (E_RNA) where: Base-Base interactions energy: -696.401 where: short stacking energy: -310.424 Base-Backbone interact. energy: 1.324 local terms energy: -360.557808 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -93.617 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 642 Temperature: 1.100000 Total energy: -1010.085178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.085178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.125189 (E_RNA) where: Base-Base interactions energy: -685.130 where: short stacking energy: -307.648 Base-Backbone interact. energy: -0.648 local terms energy: -325.346691 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 642 Temperature: 1.150000 Total energy: -989.836845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.836845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.491098 (E_RNA) where: Base-Base interactions energy: -663.644 where: short stacking energy: -293.524 Base-Backbone interact. energy: -1.024 local terms energy: -325.822988 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 642 Temperature: 1.200000 Total energy: -897.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.607817 (E_RNA) where: Base-Base interactions energy: -595.556 where: short stacking energy: -253.070 Base-Backbone interact. energy: 0.574 local terms energy: -303.626112 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 642 Temperature: 1.250000 Total energy: -812.964792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.964792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.820810 (E_RNA) where: Base-Base interactions energy: -542.065 where: short stacking energy: -240.531 Base-Backbone interact. energy: 1.304 local terms energy: -273.059754 where: bonds (distance) C4'-P energy: -61.483 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 642 Temperature: 1.300000 Total energy: -719.229115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.229115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.415195 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.549 local terms energy: -293.340210 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 642 Temperature: 1.350000 Total energy: -726.664824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.664824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.078288 (E_RNA) where: Base-Base interactions energy: -459.657 where: short stacking energy: -186.666 Base-Backbone interact. energy: -0.747 local terms energy: -268.674643 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -68.916 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 643 Temperature: 0.900000 Total energy: -1229.792528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.792528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.145593 (E_RNA) where: Base-Base interactions energy: -859.799 where: short stacking energy: -368.375 Base-Backbone interact. energy: -0.021 local terms energy: -370.325515 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -113.878 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 643 Temperature: 0.950000 Total energy: -1195.121510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.121510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.585907 (E_RNA) where: Base-Base interactions energy: -827.961 where: short stacking energy: -356.154 Base-Backbone interact. energy: -0.337 local terms energy: -367.288042 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -111.634 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 643 Temperature: 1.000000 Total energy: -1150.518608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.262643 (E_RNA) where: Base-Base interactions energy: -794.923 where: short stacking energy: -323.060 Base-Backbone interact. energy: -2.156 local terms energy: -354.183578 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -77.480 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -95.354 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 643 Temperature: 1.050000 Total energy: -1052.839303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.839303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.664588 (E_RNA) where: Base-Base interactions energy: -700.444 where: short stacking energy: -313.790 Base-Backbone interact. energy: -0.655 local terms energy: -352.565667 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -96.198 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 643 Temperature: 1.100000 Total energy: -1033.336072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.087053 (E_RNA) where: Base-Base interactions energy: -690.746 where: short stacking energy: -311.199 Base-Backbone interact. energy: -1.257 local terms energy: -342.083511 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -94.554 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 643 Temperature: 1.150000 Total energy: -994.320302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.320302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.263744 (E_RNA) where: Base-Base interactions energy: -670.308 where: short stacking energy: -303.831 Base-Backbone interact. energy: -0.191 local terms energy: -324.764156 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 643 Temperature: 1.200000 Total energy: -913.166024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.166024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.745222 (E_RNA) where: Base-Base interactions energy: -605.836 where: short stacking energy: -258.288 Base-Backbone interact. energy: -1.476 local terms energy: -306.433068 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 643 Temperature: 1.250000 Total energy: -867.251540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.251540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.916570 (E_RNA) where: Base-Base interactions energy: -574.669 where: short stacking energy: -246.601 Base-Backbone interact. energy: -4.498 local terms energy: -291.750404 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 643 Temperature: 1.300000 Total energy: -714.482339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.482339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.654498 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -203.540 Base-Backbone interact. energy: -1.297 local terms energy: -279.404024 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 643 Temperature: 1.350000 Total energy: -681.732567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.732567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.509099 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -182.943 Base-Backbone interact. energy: 1.012 local terms energy: -238.253249 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 644 Temperature: 0.900000 Total energy: -1216.252968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.252968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.669360 (E_RNA) where: Base-Base interactions energy: -824.748 where: short stacking energy: -353.586 Base-Backbone interact. energy: -0.846 local terms energy: -391.075828 where: bonds (distance) C4'-P energy: -66.322 bonds (distance) P-C4' energy: -71.010 flat angles C4'-P-C4' energy: -86.727 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -113.193 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 644 Temperature: 0.950000 Total energy: -1196.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.226787 (E_RNA) where: Base-Base interactions energy: -810.335 where: short stacking energy: -342.232 Base-Backbone interact. energy: -0.650 local terms energy: -386.241778 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -75.486 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -108.472 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 644 Temperature: 1.000000 Total energy: -1164.183744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.183744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.118896 (E_RNA) where: Base-Base interactions energy: -808.969 where: short stacking energy: -329.201 Base-Backbone interact. energy: 0.470 local terms energy: -356.619469 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -103.359 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 644 Temperature: 1.050000 Total energy: -1066.865923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.865923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.988310 (E_RNA) where: Base-Base interactions energy: -730.201 where: short stacking energy: -307.476 Base-Backbone interact. energy: -1.294 local terms energy: -336.493355 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -95.988 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 644 Temperature: 1.100000 Total energy: -999.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.566304 (E_RNA) where: Base-Base interactions energy: -677.652 where: short stacking energy: -299.314 Base-Backbone interact. energy: 0.528 local terms energy: -322.441979 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 644 Temperature: 1.150000 Total energy: -950.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.015788 (E_RNA) where: Base-Base interactions energy: -635.512 where: short stacking energy: -294.986 Base-Backbone interact. energy: 0.678 local terms energy: -316.181798 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 644 Temperature: 1.200000 Total energy: -908.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.013841 (E_RNA) where: Base-Base interactions energy: -606.774 where: short stacking energy: -247.153 Base-Backbone interact. energy: -0.261 local terms energy: -301.979521 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 644 Temperature: 1.250000 Total energy: -875.567657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.567657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.047554 (E_RNA) where: Base-Base interactions energy: -590.834 where: short stacking energy: -251.016 Base-Backbone interact. energy: 0.414 local terms energy: -288.627009 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 644 Temperature: 1.300000 Total energy: -709.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.833699 (E_RNA) where: Base-Base interactions energy: -464.084 where: short stacking energy: -202.049 Base-Backbone interact. energy: -0.543 local terms energy: -247.206754 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 644 Temperature: 1.350000 Total energy: -655.173725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.173725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.904207 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -193.982 Base-Backbone interact. energy: -1.005 local terms energy: -242.458958 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 645 Temperature: 0.900000 Total energy: -1220.155990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.155990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.661776 (E_RNA) where: Base-Base interactions energy: -830.097 where: short stacking energy: -359.383 Base-Backbone interact. energy: -3.966 local terms energy: -386.598365 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -87.485 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -113.943 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 645 Temperature: 0.950000 Total energy: -1210.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.960627 (E_RNA) where: Base-Base interactions energy: -834.397 where: short stacking energy: -371.300 Base-Backbone interact. energy: -0.965 local terms energy: -375.597755 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -73.950 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -112.232 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 645 Temperature: 1.000000 Total energy: -1153.324361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.324361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.652322 (E_RNA) where: Base-Base interactions energy: -804.507 where: short stacking energy: -346.662 Base-Backbone interact. energy: 0.974 local terms energy: -350.119648 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -101.136 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 645 Temperature: 1.050000 Total energy: -1076.611996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.611996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.996413 (E_RNA) where: Base-Base interactions energy: -718.914 where: short stacking energy: -299.107 Base-Backbone interact. energy: -0.588 local terms energy: -357.494495 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -73.313 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -93.331 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 645 Temperature: 1.100000 Total energy: -998.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.726776 (E_RNA) where: Base-Base interactions energy: -656.182 where: short stacking energy: -277.261 Base-Backbone interact. energy: -0.726 local terms energy: -342.819051 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 645 Temperature: 1.150000 Total energy: -1007.363452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.363452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.289894 (E_RNA) where: Base-Base interactions energy: -681.396 where: short stacking energy: -318.966 Base-Backbone interact. energy: 1.103 local terms energy: -327.997232 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 645 Temperature: 1.200000 Total energy: -879.302456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.302456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.981611 (E_RNA) where: Base-Base interactions energy: -588.790 where: short stacking energy: -261.759 Base-Backbone interact. energy: 2.173 local terms energy: -293.364143 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 645 Temperature: 1.250000 Total energy: -890.972478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.972478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.330654 (E_RNA) where: Base-Base interactions energy: -597.246 where: short stacking energy: -253.503 Base-Backbone interact. energy: 2.672 local terms energy: -298.757258 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -68.562 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 645 Temperature: 1.300000 Total energy: -670.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.422194 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -187.057 Base-Backbone interact. energy: -0.586 local terms energy: -238.513039 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 645 Temperature: 1.350000 Total energy: -669.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.651511 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -178.396 Base-Backbone interact. energy: 0.761 local terms energy: -245.063019 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 646 Temperature: 0.900000 Total energy: -1220.897452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.897452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.356357 (E_RNA) where: Base-Base interactions energy: -831.936 where: short stacking energy: -366.023 Base-Backbone interact. energy: -0.131 local terms energy: -389.289098 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -75.366 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -117.231 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 646 Temperature: 0.950000 Total energy: -1207.556213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.556213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.771130 (E_RNA) where: Base-Base interactions energy: -821.261 where: short stacking energy: -351.092 Base-Backbone interact. energy: -0.710 local terms energy: -385.800317 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -77.726 flat angles P-C4'-P energy: -56.294 tors. eta vs tors. theta energy: -112.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 646 Temperature: 1.000000 Total energy: -1170.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.954713 (E_RNA) where: Base-Base interactions energy: -802.426 where: short stacking energy: -350.583 Base-Backbone interact. energy: -0.845 local terms energy: -367.684113 where: bonds (distance) C4'-P energy: -67.677 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -82.781 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -106.444 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 646 Temperature: 1.050000 Total energy: -1067.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.238227 (E_RNA) where: Base-Base interactions energy: -721.854 where: short stacking energy: -319.511 Base-Backbone interact. energy: -0.888 local terms energy: -345.496604 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 646 Temperature: 1.100000 Total energy: -1023.071467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.071467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.149999 (E_RNA) where: Base-Base interactions energy: -686.078 where: short stacking energy: -295.662 Base-Backbone interact. energy: 0.312 local terms energy: -338.384647 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -84.929 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 646 Temperature: 1.150000 Total energy: -1045.667925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.528187 (E_RNA) where: Base-Base interactions energy: -702.045 where: short stacking energy: -308.214 Base-Backbone interact. energy: 1.904 local terms energy: -346.387222 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -100.278 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 646 Temperature: 1.200000 Total energy: -881.334720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.334720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.931603 (E_RNA) where: Base-Base interactions energy: -595.025 where: short stacking energy: -257.307 Base-Backbone interact. energy: -1.390 local terms energy: -286.516885 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 646 Temperature: 1.250000 Total energy: -898.276682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.276682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.499195 (E_RNA) where: Base-Base interactions energy: -613.510 where: short stacking energy: -261.567 Base-Backbone interact. energy: 3.867 local terms energy: -289.855864 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 646 Temperature: 1.300000 Total energy: -754.330129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.330129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.115532 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -210.841 Base-Backbone interact. energy: 2.516 local terms energy: -268.475780 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 646 Temperature: 1.350000 Total energy: -668.743494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.743494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.430928 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.385 local terms energy: -249.031017 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 647 Temperature: 0.900000 Total energy: -1223.282075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.282075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.082269 (E_RNA) where: Base-Base interactions energy: -855.330 where: short stacking energy: -369.183 Base-Backbone interact. energy: -1.190 local terms energy: -367.561966 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -113.737 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 647 Temperature: 0.950000 Total energy: -1203.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.562705 (E_RNA) where: Base-Base interactions energy: -835.562 where: short stacking energy: -357.238 Base-Backbone interact. energy: -0.384 local terms energy: -367.616108 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -107.281 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 647 Temperature: 1.000000 Total energy: -1134.818470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.818470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.457475 (E_RNA) where: Base-Base interactions energy: -778.423 where: short stacking energy: -334.420 Base-Backbone interact. energy: -0.879 local terms energy: -356.154982 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 647 Temperature: 1.050000 Total energy: -1042.113767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.113767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.977443 (E_RNA) where: Base-Base interactions energy: -703.250 where: short stacking energy: -313.000 Base-Backbone interact. energy: -1.419 local terms energy: -338.308845 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 647 Temperature: 1.100000 Total energy: -1027.355004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.355004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.552556 (E_RNA) where: Base-Base interactions energy: -686.671 where: short stacking energy: -294.633 Base-Backbone interact. energy: -2.565 local terms energy: -339.316303 where: bonds (distance) C4'-P energy: -73.193 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -90.845 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 647 Temperature: 1.150000 Total energy: -974.969971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.809852 (E_RNA) where: Base-Base interactions energy: -642.847 where: short stacking energy: -262.060 Base-Backbone interact. energy: -0.385 local terms energy: -332.578755 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -92.522 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 647 Temperature: 1.200000 Total energy: -886.569788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.569788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.262089 (E_RNA) where: Base-Base interactions energy: -603.349 where: short stacking energy: -272.430 Base-Backbone interact. energy: 1.007 local terms energy: -284.919670 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 647 Temperature: 1.250000 Total energy: -799.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.649267 (E_RNA) where: Base-Base interactions energy: -514.450 where: short stacking energy: -230.489 Base-Backbone interact. energy: -1.501 local terms energy: -284.698861 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 647 Temperature: 1.300000 Total energy: -898.602974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.602974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.989638 (E_RNA) where: Base-Base interactions energy: -618.620 where: short stacking energy: -265.466 Base-Backbone interact. energy: -0.383 local terms energy: -280.986183 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 647 Temperature: 1.350000 Total energy: -670.240047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.240047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.621971 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -194.009 Base-Backbone interact. energy: 6.163 local terms energy: -262.212428 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 648 Temperature: 0.900000 Total energy: -1213.011141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.011141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.511184 (E_RNA) where: Base-Base interactions energy: -830.525 where: short stacking energy: -364.728 Base-Backbone interact. energy: 0.341 local terms energy: -383.327834 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -69.372 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -109.342 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 648 Temperature: 0.950000 Total energy: -1190.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.009514 (E_RNA) where: Base-Base interactions energy: -804.598 where: short stacking energy: -341.872 Base-Backbone interact. energy: -0.047 local terms energy: -386.364641 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -78.264 flat angles C4'-P-C4' energy: -78.894 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -110.136 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 648 Temperature: 1.000000 Total energy: -1133.348251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.348251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.062181 (E_RNA) where: Base-Base interactions energy: -783.176 where: short stacking energy: -322.825 Base-Backbone interact. energy: -1.039 local terms energy: -349.847264 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -101.994 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 648 Temperature: 1.050000 Total energy: -1043.196626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.196626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.609822 (E_RNA) where: Base-Base interactions energy: -703.693 where: short stacking energy: -307.707 Base-Backbone interact. energy: -0.315 local terms energy: -339.601922 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 648 Temperature: 1.100000 Total energy: -1029.685283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.685283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.569202 (E_RNA) where: Base-Base interactions energy: -679.019 where: short stacking energy: -305.606 Base-Backbone interact. energy: -0.136 local terms energy: -351.414208 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -100.726 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 648 Temperature: 1.150000 Total energy: -979.386460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.386460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.933800 (E_RNA) where: Base-Base interactions energy: -672.145 where: short stacking energy: -279.252 Base-Backbone interact. energy: -1.704 local terms energy: -308.084590 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 648 Temperature: 1.200000 Total energy: -908.773307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.773307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.441563 (E_RNA) where: Base-Base interactions energy: -642.208 where: short stacking energy: -254.575 Base-Backbone interact. energy: 2.658 local terms energy: -270.890926 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 648 Temperature: 1.250000 Total energy: -794.932965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.932965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.088513 (E_RNA) where: Base-Base interactions energy: -497.027 where: short stacking energy: -230.288 Base-Backbone interact. energy: 1.088 local terms energy: -299.150009 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -78.914 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 648 Temperature: 1.300000 Total energy: -874.274424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.274424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.855291 (E_RNA) where: Base-Base interactions energy: -592.381 where: short stacking energy: -254.091 Base-Backbone interact. energy: 3.032 local terms energy: -285.506009 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 648 Temperature: 1.350000 Total energy: -684.681774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.681774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.078039 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -186.338 Base-Backbone interact. energy: -0.516 local terms energy: -257.386249 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 649 Temperature: 0.900000 Total energy: -1231.938527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.938527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.215085 (E_RNA) where: Base-Base interactions energy: -846.440 where: short stacking energy: -373.072 Base-Backbone interact. energy: -0.667 local terms energy: -385.108357 where: bonds (distance) C4'-P energy: -77.043 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -115.670 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 649 Temperature: 0.950000 Total energy: -1191.147618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.147618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.325225 (E_RNA) where: Base-Base interactions energy: -813.092 where: short stacking energy: -334.908 Base-Backbone interact. energy: -1.325 local terms energy: -376.908683 where: bonds (distance) C4'-P energy: -66.746 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -81.002 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 649 Temperature: 1.000000 Total energy: -1156.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.223030 (E_RNA) where: Base-Base interactions energy: -788.564 where: short stacking energy: -350.936 Base-Backbone interact. energy: -0.591 local terms energy: -368.068371 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -109.628 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 649 Temperature: 1.050000 Total energy: -1063.550570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.550570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.836466 (E_RNA) where: Base-Base interactions energy: -724.705 where: short stacking energy: -321.368 Base-Backbone interact. energy: 1.005 local terms energy: -340.136617 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -95.229 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 649 Temperature: 1.100000 Total energy: -1028.838636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.838636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.639887 (E_RNA) where: Base-Base interactions energy: -692.962 where: short stacking energy: -309.182 Base-Backbone interact. energy: -1.277 local terms energy: -335.400933 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 649 Temperature: 1.150000 Total energy: -1040.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.453330 (E_RNA) where: Base-Base interactions energy: -711.903 where: short stacking energy: -312.436 Base-Backbone interact. energy: -2.437 local terms energy: -326.112667 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -88.802 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 649 Temperature: 1.200000 Total energy: -924.649628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.649628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.245242 (E_RNA) where: Base-Base interactions energy: -640.974 where: short stacking energy: -268.442 Base-Backbone interact. energy: 2.327 local terms energy: -286.598291 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 649 Temperature: 1.250000 Total energy: -865.982052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.210841 (E_RNA) where: Base-Base interactions energy: -566.752 where: short stacking energy: -251.201 Base-Backbone interact. energy: -0.957 local terms energy: -300.501212 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 649 Temperature: 1.300000 Total energy: -760.593383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.593383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.441905 (E_RNA) where: Base-Base interactions energy: -491.655 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.820 local terms energy: -268.967172 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 649 Temperature: 1.350000 Total energy: -674.980013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.980013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.271477 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.962 local terms energy: -233.437153 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 650 Temperature: 0.900000 Total energy: -1234.802017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.802017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.628457 (E_RNA) where: Base-Base interactions energy: -840.926 where: short stacking energy: -376.686 Base-Backbone interact. energy: -0.320 local terms energy: -394.382453 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -114.810 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 650 Temperature: 0.950000 Total energy: -1206.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.177984 (E_RNA) where: Base-Base interactions energy: -835.327 where: short stacking energy: -348.671 Base-Backbone interact. energy: -0.691 local terms energy: -371.159924 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -98.724 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 650 Temperature: 1.000000 Total energy: -1186.823368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.823368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.961088 (E_RNA) where: Base-Base interactions energy: -814.427 where: short stacking energy: -342.043 Base-Backbone interact. energy: 0.712 local terms energy: -373.246848 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -81.767 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -103.596 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 650 Temperature: 1.050000 Total energy: -1025.823598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.823598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.905050 (E_RNA) where: Base-Base interactions energy: -685.833 where: short stacking energy: -300.525 Base-Backbone interact. energy: -1.100 local terms energy: -339.971470 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -75.538 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 650 Temperature: 1.100000 Total energy: -1053.931708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.931708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.588522 (E_RNA) where: Base-Base interactions energy: -722.341 where: short stacking energy: -299.433 Base-Backbone interact. energy: 0.981 local terms energy: -333.228372 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 650 Temperature: 1.150000 Total energy: -1006.630677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.630677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.012922 (E_RNA) where: Base-Base interactions energy: -679.542 where: short stacking energy: -319.002 Base-Backbone interact. energy: -0.480 local terms energy: -327.990072 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -79.326 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -94.221 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 650 Temperature: 1.200000 Total energy: -926.652755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.652755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.210141 (E_RNA) where: Base-Base interactions energy: -620.426 where: short stacking energy: -265.216 Base-Backbone interact. energy: 1.271 local terms energy: -308.055363 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 650 Temperature: 1.250000 Total energy: -807.717108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.717108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.517390 (E_RNA) where: Base-Base interactions energy: -540.923 where: short stacking energy: -223.073 Base-Backbone interact. energy: -0.929 local terms energy: -266.664841 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 650 Temperature: 1.300000 Total energy: -740.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.067879 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -218.656 Base-Backbone interact. energy: 0.381 local terms energy: -254.287255 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 650 Temperature: 1.350000 Total energy: -642.054403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.054403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.090145 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.220 local terms energy: -224.182781 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 651 Temperature: 0.900000 Total energy: -1231.000883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.000883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.440497 (E_RNA) where: Base-Base interactions energy: -847.283 where: short stacking energy: -356.096 Base-Backbone interact. energy: -0.339 local terms energy: -383.818381 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -119.713 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 651 Temperature: 0.950000 Total energy: -1189.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.626380 (E_RNA) where: Base-Base interactions energy: -810.563 where: short stacking energy: -356.648 Base-Backbone interact. energy: -1.030 local terms energy: -378.033688 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -55.252 tors. eta vs tors. theta energy: -106.630 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 651 Temperature: 1.000000 Total energy: -1163.073408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.073408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.851784 (E_RNA) where: Base-Base interactions energy: -799.071 where: short stacking energy: -315.757 Base-Backbone interact. energy: -0.246 local terms energy: -364.534550 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 651 Temperature: 1.050000 Total energy: -1046.089246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.089246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.814185 (E_RNA) where: Base-Base interactions energy: -700.189 where: short stacking energy: -294.090 Base-Backbone interact. energy: -1.204 local terms energy: -345.420853 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 651 Temperature: 1.100000 Total energy: -1023.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.115922 (E_RNA) where: Base-Base interactions energy: -688.174 where: short stacking energy: -298.486 Base-Backbone interact. energy: 1.457 local terms energy: -340.398992 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 651 Temperature: 1.150000 Total energy: -964.749139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.749139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.269560 (E_RNA) where: Base-Base interactions energy: -658.663 where: short stacking energy: -292.018 Base-Backbone interact. energy: -0.993 local terms energy: -306.613467 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 651 Temperature: 1.200000 Total energy: -900.337028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.795186 (E_RNA) where: Base-Base interactions energy: -612.425 where: short stacking energy: -274.217 Base-Backbone interact. energy: -1.949 local terms energy: -286.420927 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 651 Temperature: 1.250000 Total energy: -810.639489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.639489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.379179 (E_RNA) where: Base-Base interactions energy: -532.233 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.992 local terms energy: -278.154178 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 651 Temperature: 1.300000 Total energy: -750.076993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.076993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.965126 (E_RNA) where: Base-Base interactions energy: -494.977 where: short stacking energy: -208.365 Base-Backbone interact. energy: 1.090 local terms energy: -257.078914 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 651 Temperature: 1.350000 Total energy: -667.773763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.773763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.454265 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -182.459 Base-Backbone interact. energy: -0.457 local terms energy: -231.658666 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 652 Temperature: 0.900000 Total energy: -1239.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.570616 (E_RNA) where: Base-Base interactions energy: -861.193 where: short stacking energy: -360.416 Base-Backbone interact. energy: -0.340 local terms energy: -378.038156 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -52.476 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 652 Temperature: 0.950000 Total energy: -1198.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.544049 (E_RNA) where: Base-Base interactions energy: -818.821 where: short stacking energy: -352.502 Base-Backbone interact. energy: -1.112 local terms energy: -378.611483 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 652 Temperature: 1.000000 Total energy: -1178.113169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.113169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.705939 (E_RNA) where: Base-Base interactions energy: -817.662 where: short stacking energy: -346.662 Base-Backbone interact. energy: -1.636 local terms energy: -359.408458 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -51.244 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 652 Temperature: 1.050000 Total energy: -1064.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.236136 (E_RNA) where: Base-Base interactions energy: -725.970 where: short stacking energy: -307.360 Base-Backbone interact. energy: -0.569 local terms energy: -338.696751 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -91.201 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 652 Temperature: 1.100000 Total energy: -1028.151225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.151225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.424942 (E_RNA) where: Base-Base interactions energy: -701.533 where: short stacking energy: -308.173 Base-Backbone interact. energy: 1.004 local terms energy: -327.895709 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -71.050 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -88.156 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 652 Temperature: 1.150000 Total energy: -987.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.194186 (E_RNA) where: Base-Base interactions energy: -657.031 where: short stacking energy: -287.860 Base-Backbone interact. energy: -2.630 local terms energy: -328.533220 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 652 Temperature: 1.200000 Total energy: -842.699623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.191942 (E_RNA) where: Base-Base interactions energy: -552.458 where: short stacking energy: -220.407 Base-Backbone interact. energy: -0.595 local terms energy: -290.138916 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -65.195 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 652 Temperature: 1.250000 Total energy: -854.022139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.022139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.160266 (E_RNA) where: Base-Base interactions energy: -558.401 where: short stacking energy: -247.011 Base-Backbone interact. energy: -1.216 local terms energy: -298.542992 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 652 Temperature: 1.300000 Total energy: -748.959110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.959110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.286281 (E_RNA) where: Base-Base interactions energy: -485.459 where: short stacking energy: -209.378 Base-Backbone interact. energy: -1.218 local terms energy: -263.609414 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 652 Temperature: 1.350000 Total energy: -680.354243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.354243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.303121 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -188.814 Base-Backbone interact. energy: 2.622 local terms energy: -262.460204 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 653 Temperature: 0.900000 Total energy: -1248.463246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.463246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.890539 (E_RNA) where: Base-Base interactions energy: -871.074 where: short stacking energy: -360.072 Base-Backbone interact. energy: -1.467 local terms energy: -376.349995 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -111.786 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 653 Temperature: 0.950000 Total energy: -1206.144532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.144532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.553629 (E_RNA) where: Base-Base interactions energy: -830.784 where: short stacking energy: -356.660 Base-Backbone interact. energy: 1.023 local terms energy: -376.793119 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 653 Temperature: 1.000000 Total energy: -1181.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.053642 (E_RNA) where: Base-Base interactions energy: -807.452 where: short stacking energy: -359.174 Base-Backbone interact. energy: 0.333 local terms energy: -374.934984 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -112.747 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 653 Temperature: 1.050000 Total energy: -1063.004930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.004930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.510300 (E_RNA) where: Base-Base interactions energy: -724.743 where: short stacking energy: -309.144 Base-Backbone interact. energy: -1.073 local terms energy: -337.694012 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -101.952 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 653 Temperature: 1.100000 Total energy: -1043.300143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.300143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.818821 (E_RNA) where: Base-Base interactions energy: -713.730 where: short stacking energy: -311.940 Base-Backbone interact. energy: 0.718 local terms energy: -330.806952 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -69.404 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 653 Temperature: 1.150000 Total energy: -983.475379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.475379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.071253 (E_RNA) where: Base-Base interactions energy: -654.596 where: short stacking energy: -280.336 Base-Backbone interact. energy: -0.155 local terms energy: -330.320728 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -100.924 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 653 Temperature: 1.200000 Total energy: -819.474180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.474180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.030936 (E_RNA) where: Base-Base interactions energy: -560.506 where: short stacking energy: -230.396 Base-Backbone interact. energy: 1.589 local terms energy: -261.114346 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 653 Temperature: 1.250000 Total energy: -872.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.451731 (E_RNA) where: Base-Base interactions energy: -594.192 where: short stacking energy: -256.515 Base-Backbone interact. energy: -0.730 local terms energy: -278.529730 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 653 Temperature: 1.300000 Total energy: -770.394271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.394271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.048838 (E_RNA) where: Base-Base interactions energy: -518.223 where: short stacking energy: -236.353 Base-Backbone interact. energy: 0.209 local terms energy: -253.034572 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 653 Temperature: 1.350000 Total energy: -655.553388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.553388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.387837 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -188.855 Base-Backbone interact. energy: -0.741 local terms energy: -233.150413 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 654 Temperature: 0.900000 Total energy: -1241.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.812428 (E_RNA) where: Base-Base interactions energy: -859.435 where: short stacking energy: -369.678 Base-Backbone interact. energy: -0.960 local terms energy: -381.417574 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -74.251 flat angles C4'-P-C4' energy: -77.038 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -108.842 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 654 Temperature: 0.950000 Total energy: -1209.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.438650 (E_RNA) where: Base-Base interactions energy: -837.949 where: short stacking energy: -339.153 Base-Backbone interact. energy: -2.246 local terms energy: -369.243413 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -105.071 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 654 Temperature: 1.000000 Total energy: -1177.339901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.339901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.356502 (E_RNA) where: Base-Base interactions energy: -809.895 where: short stacking energy: -342.225 Base-Backbone interact. energy: -0.945 local terms energy: -367.516796 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -82.894 flat angles P-C4'-P energy: -54.578 tors. eta vs tors. theta energy: -105.530 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 654 Temperature: 1.050000 Total energy: -1016.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.528008 (E_RNA) where: Base-Base interactions energy: -687.617 where: short stacking energy: -296.604 Base-Backbone interact. energy: 0.073 local terms energy: -329.984118 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 654 Temperature: 1.100000 Total energy: -1032.367757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.367757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.489683 (E_RNA) where: Base-Base interactions energy: -713.295 where: short stacking energy: -296.880 Base-Backbone interact. energy: -0.389 local terms energy: -319.806086 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 654 Temperature: 1.150000 Total energy: -987.353697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.353697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.047965 (E_RNA) where: Base-Base interactions energy: -663.097 where: short stacking energy: -295.498 Base-Backbone interact. energy: -1.060 local terms energy: -324.891310 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -73.133 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -88.751 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 654 Temperature: 1.200000 Total energy: -897.356586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.356586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.432695 (E_RNA) where: Base-Base interactions energy: -604.421 where: short stacking energy: -253.585 Base-Backbone interact. energy: -1.857 local terms energy: -292.154527 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 654 Temperature: 1.250000 Total energy: -826.958649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.958649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.006192 (E_RNA) where: Base-Base interactions energy: -543.447 where: short stacking energy: -232.520 Base-Backbone interact. energy: -1.474 local terms energy: -283.085676 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 654 Temperature: 1.300000 Total energy: -734.544774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.544774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.124911 (E_RNA) where: Base-Base interactions energy: -465.445 where: short stacking energy: -200.111 Base-Backbone interact. energy: -1.569 local terms energy: -268.110984 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 654 Temperature: 1.350000 Total energy: -680.879912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.879912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616170 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -196.578 Base-Backbone interact. energy: 3.150 local terms energy: -244.916545 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 655 Temperature: 0.900000 Total energy: -1234.487435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.487435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.836793 (E_RNA) where: Base-Base interactions energy: -842.258 where: short stacking energy: -366.250 Base-Backbone interact. energy: -1.404 local terms energy: -391.175073 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -69.606 flat angles C4'-P-C4' energy: -82.375 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 655 Temperature: 0.950000 Total energy: -1182.573469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.573469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.180444 (E_RNA) where: Base-Base interactions energy: -816.695 where: short stacking energy: -360.142 Base-Backbone interact. energy: 1.884 local terms energy: -368.369221 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 655 Temperature: 1.000000 Total energy: -1196.043504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.043504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.917454 (E_RNA) where: Base-Base interactions energy: -819.761 where: short stacking energy: -344.762 Base-Backbone interact. energy: -1.728 local terms energy: -375.428854 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -57.748 tors. eta vs tors. theta energy: -108.928 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 655 Temperature: 1.050000 Total energy: -1041.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.688423 (E_RNA) where: Base-Base interactions energy: -709.627 where: short stacking energy: -296.343 Base-Backbone interact. energy: -0.645 local terms energy: -332.416149 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 655 Temperature: 1.100000 Total energy: -981.189325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.189325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.687539 (E_RNA) where: Base-Base interactions energy: -654.133 where: short stacking energy: -295.734 Base-Backbone interact. energy: -0.462 local terms energy: -327.092817 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 655 Temperature: 1.150000 Total energy: -934.238327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.238327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.272011 (E_RNA) where: Base-Base interactions energy: -625.131 where: short stacking energy: -250.704 Base-Backbone interact. energy: 0.061 local terms energy: -309.202213 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 655 Temperature: 1.200000 Total energy: -924.793249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.793249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.220595 (E_RNA) where: Base-Base interactions energy: -616.671 where: short stacking energy: -266.327 Base-Backbone interact. energy: -0.310 local terms energy: -308.239641 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 655 Temperature: 1.250000 Total energy: -797.572966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.572966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.884885 (E_RNA) where: Base-Base interactions energy: -511.249 where: short stacking energy: -226.495 Base-Backbone interact. energy: 1.174 local terms energy: -288.809843 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 655 Temperature: 1.300000 Total energy: -733.690195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.690195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.445125 (E_RNA) where: Base-Base interactions energy: -477.753 where: short stacking energy: -199.454 Base-Backbone interact. energy: 0.161 local terms energy: -256.854079 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 655 Temperature: 1.350000 Total energy: -676.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.034549 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -208.016 Base-Backbone interact. energy: 1.277 local terms energy: -243.105577 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 656 Temperature: 0.900000 Total energy: -1222.566672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.566672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.758963 (E_RNA) where: Base-Base interactions energy: -840.737 where: short stacking energy: -371.788 Base-Backbone interact. energy: 1.811 local terms energy: -383.833344 where: bonds (distance) C4'-P energy: -75.897 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -112.022 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 656 Temperature: 0.950000 Total energy: -1174.313411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.313411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.635552 (E_RNA) where: Base-Base interactions energy: -792.852 where: short stacking energy: -330.753 Base-Backbone interact. energy: 0.719 local terms energy: -382.503215 where: bonds (distance) C4'-P energy: -64.457 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -108.372 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 656 Temperature: 1.000000 Total energy: -1171.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.436565 (E_RNA) where: Base-Base interactions energy: -808.447 where: short stacking energy: -332.553 Base-Backbone interact. energy: -1.212 local terms energy: -361.777367 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -77.800 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -94.829 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 656 Temperature: 1.050000 Total energy: -1082.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.818211 (E_RNA) where: Base-Base interactions energy: -730.383 where: short stacking energy: -327.350 Base-Backbone interact. energy: -0.716 local terms energy: -351.719327 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -74.022 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 656 Temperature: 1.100000 Total energy: -1013.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.359028 (E_RNA) where: Base-Base interactions energy: -662.735 where: short stacking energy: -296.038 Base-Backbone interact. energy: -1.021 local terms energy: -350.603162 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 656 Temperature: 1.150000 Total energy: -918.126012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.126012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.801355 (E_RNA) where: Base-Base interactions energy: -601.234 where: short stacking energy: -268.866 Base-Backbone interact. energy: -0.859 local terms energy: -317.709268 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 656 Temperature: 1.200000 Total energy: -913.278807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.278807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.927925 (E_RNA) where: Base-Base interactions energy: -610.781 where: short stacking energy: -251.493 Base-Backbone interact. energy: 0.178 local terms energy: -303.324653 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 656 Temperature: 1.250000 Total energy: -837.761631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.761631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.673260 (E_RNA) where: Base-Base interactions energy: -554.389 where: short stacking energy: -256.454 Base-Backbone interact. energy: 0.979 local terms energy: -285.263368 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 656 Temperature: 1.300000 Total energy: -702.477982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.477982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.298730 (E_RNA) where: Base-Base interactions energy: -460.118 where: short stacking energy: -197.662 Base-Backbone interact. energy: -1.298 local terms energy: -241.882807 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 656 Temperature: 1.350000 Total energy: -712.511687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.760911 (E_RNA) where: Base-Base interactions energy: -473.132 where: short stacking energy: -197.993 Base-Backbone interact. energy: 0.025 local terms energy: -241.654526 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 657 Temperature: 0.900000 Total energy: -1230.257730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.257730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.475589 (E_RNA) where: Base-Base interactions energy: -847.019 where: short stacking energy: -364.948 Base-Backbone interact. energy: -2.765 local terms energy: -380.690723 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -113.630 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 657 Temperature: 0.950000 Total energy: -1214.405084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.405084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.637978 (E_RNA) where: Base-Base interactions energy: -827.064 where: short stacking energy: -350.951 Base-Backbone interact. energy: -1.404 local terms energy: -386.170278 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -116.104 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 657 Temperature: 1.000000 Total energy: -1174.476102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.476102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.409660 (E_RNA) where: Base-Base interactions energy: -805.380 where: short stacking energy: -348.599 Base-Backbone interact. energy: 1.244 local terms energy: -371.274295 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -70.002 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -106.271 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 657 Temperature: 1.050000 Total energy: -1093.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.815753 (E_RNA) where: Base-Base interactions energy: -746.330 where: short stacking energy: -318.663 Base-Backbone interact. energy: -0.975 local terms energy: -347.511218 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -91.419 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 657 Temperature: 1.100000 Total energy: -996.950818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.950818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.788749 (E_RNA) where: Base-Base interactions energy: -659.172 where: short stacking energy: -302.387 Base-Backbone interact. energy: 2.000 local terms energy: -341.617533 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 657 Temperature: 1.150000 Total energy: -954.789458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.789458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.397726 (E_RNA) where: Base-Base interactions energy: -665.402 where: short stacking energy: -291.374 Base-Backbone interact. energy: -2.194 local terms energy: -290.802294 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 657 Temperature: 1.200000 Total energy: -863.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.771695 (E_RNA) where: Base-Base interactions energy: -584.989 where: short stacking energy: -241.149 Base-Backbone interact. energy: 1.775 local terms energy: -282.557478 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 657 Temperature: 1.250000 Total energy: -866.013639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.013639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.249479 (E_RNA) where: Base-Base interactions energy: -579.173 where: short stacking energy: -258.069 Base-Backbone interact. energy: 1.203 local terms energy: -288.279608 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 657 Temperature: 1.300000 Total energy: -692.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.906707 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -197.802 Base-Backbone interact. energy: -0.484 local terms energy: -250.066500 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 657 Temperature: 1.350000 Total energy: -707.639774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.639774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158046 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -197.833 Base-Backbone interact. energy: 2.472 local terms energy: -264.128188 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 658 Temperature: 0.900000 Total energy: -1225.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.968627 (E_RNA) where: Base-Base interactions energy: -847.845 where: short stacking energy: -361.064 Base-Backbone interact. energy: -0.202 local terms energy: -377.921942 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -112.645 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 658 Temperature: 0.950000 Total energy: -1204.707150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.707150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.916417 (E_RNA) where: Base-Base interactions energy: -822.817 where: short stacking energy: -358.760 Base-Backbone interact. energy: -1.525 local terms energy: -380.573902 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -78.495 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -116.612 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 658 Temperature: 1.000000 Total energy: -1149.095884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.095884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.802435 (E_RNA) where: Base-Base interactions energy: -790.864 where: short stacking energy: -330.403 Base-Backbone interact. energy: 2.316 local terms energy: -361.254375 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 658 Temperature: 1.050000 Total energy: -1101.146699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.146699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.786533 (E_RNA) where: Base-Base interactions energy: -765.690 where: short stacking energy: -324.630 Base-Backbone interact. energy: -1.206 local terms energy: -335.890895 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -93.374 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 658 Temperature: 1.100000 Total energy: -1007.655172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.655172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.442073 (E_RNA) where: Base-Base interactions energy: -674.668 where: short stacking energy: -314.118 Base-Backbone interact. energy: 1.036 local terms energy: -334.809222 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -68.967 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 658 Temperature: 1.150000 Total energy: -980.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.284116 (E_RNA) where: Base-Base interactions energy: -680.367 where: short stacking energy: -304.254 Base-Backbone interact. energy: -1.100 local terms energy: -299.817120 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -88.216 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 658 Temperature: 1.200000 Total energy: -908.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.413020 (E_RNA) where: Base-Base interactions energy: -606.093 where: short stacking energy: -236.303 Base-Backbone interact. energy: 0.725 local terms energy: -304.045303 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 658 Temperature: 1.250000 Total energy: -873.986449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.986449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.879034 (E_RNA) where: Base-Base interactions energy: -613.500 where: short stacking energy: -264.836 Base-Backbone interact. energy: -0.598 local terms energy: -262.781555 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 658 Temperature: 1.300000 Total energy: -717.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.152150 (E_RNA) where: Base-Base interactions energy: -455.057 where: short stacking energy: -217.545 Base-Backbone interact. energy: 4.851 local terms energy: -267.946877 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 658 Temperature: 1.350000 Total energy: -670.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.738847 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -165.909 Base-Backbone interact. energy: 1.715 local terms energy: -263.016036 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 659 Temperature: 0.900000 Total energy: -1233.184067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.184067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.328011 (E_RNA) where: Base-Base interactions energy: -834.190 where: short stacking energy: -361.899 Base-Backbone interact. energy: -0.911 local terms energy: -398.226874 where: bonds (distance) C4'-P energy: -75.260 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -115.928 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 659 Temperature: 0.950000 Total energy: -1194.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.348692 (E_RNA) where: Base-Base interactions energy: -812.296 where: short stacking energy: -358.783 Base-Backbone interact. energy: -1.249 local terms energy: -381.803743 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -83.814 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -112.044 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 659 Temperature: 1.000000 Total energy: -1175.364323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.364323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.574175 (E_RNA) where: Base-Base interactions energy: -822.305 where: short stacking energy: -331.188 Base-Backbone interact. energy: -0.499 local terms energy: -353.769841 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -101.471 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 659 Temperature: 1.050000 Total energy: -1106.253470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.253470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.018079 (E_RNA) where: Base-Base interactions energy: -761.010 where: short stacking energy: -307.966 Base-Backbone interact. energy: 1.309 local terms energy: -347.317816 where: bonds (distance) C4'-P energy: -64.946 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -95.911 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 659 Temperature: 1.100000 Total energy: -1011.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.163147 (E_RNA) where: Base-Base interactions energy: -683.187 where: short stacking energy: -307.626 Base-Backbone interact. energy: -0.148 local terms energy: -328.827977 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -91.577 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 659 Temperature: 1.150000 Total energy: -1003.049032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.049032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.271276 (E_RNA) where: Base-Base interactions energy: -665.245 where: short stacking energy: -294.348 Base-Backbone interact. energy: -0.253 local terms energy: -337.773206 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 659 Temperature: 1.200000 Total energy: -920.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.308198 (E_RNA) where: Base-Base interactions energy: -618.991 where: short stacking energy: -268.260 Base-Backbone interact. energy: -1.867 local terms energy: -300.450602 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 659 Temperature: 1.250000 Total energy: -857.244233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.244233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.659049 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -249.949 Base-Backbone interact. energy: 0.519 local terms energy: -271.296068 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 659 Temperature: 1.300000 Total energy: -700.977951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.977951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.061245 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -191.412 Base-Backbone interact. energy: -2.437 local terms energy: -253.146492 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 659 Temperature: 1.350000 Total energy: -656.811686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.811686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.719662 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.708 local terms energy: -230.020465 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 660 Temperature: 0.900000 Total energy: -1248.380010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.380010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.651516 (E_RNA) where: Base-Base interactions energy: -855.080 where: short stacking energy: -375.307 Base-Backbone interact. energy: -0.325 local terms energy: -393.246750 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -118.257 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 660 Temperature: 0.950000 Total energy: -1202.509875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.509875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.302089 (E_RNA) where: Base-Base interactions energy: -818.882 where: short stacking energy: -363.338 Base-Backbone interact. energy: 0.355 local terms energy: -384.774763 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -111.613 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 660 Temperature: 1.000000 Total energy: -1153.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.199937 (E_RNA) where: Base-Base interactions energy: -819.162 where: short stacking energy: -336.523 Base-Backbone interact. energy: 5.353 local terms energy: -339.390686 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -73.487 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -90.840 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 660 Temperature: 1.050000 Total energy: -1087.518454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.518454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.958175 (E_RNA) where: Base-Base interactions energy: -747.658 where: short stacking energy: -318.554 Base-Backbone interact. energy: -0.592 local terms energy: -339.708796 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 660 Temperature: 1.100000 Total energy: -1008.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.993081 (E_RNA) where: Base-Base interactions energy: -679.589 where: short stacking energy: -296.464 Base-Backbone interact. energy: -1.792 local terms energy: -327.612734 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 660 Temperature: 1.150000 Total energy: -998.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.582148 (E_RNA) where: Base-Base interactions energy: -679.260 where: short stacking energy: -304.713 Base-Backbone interact. energy: -0.316 local terms energy: -320.005998 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 660 Temperature: 1.200000 Total energy: -938.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.628568 (E_RNA) where: Base-Base interactions energy: -636.421 where: short stacking energy: -285.336 Base-Backbone interact. energy: -0.834 local terms energy: -301.373694 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 660 Temperature: 1.250000 Total energy: -866.877986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.877986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.675944 (E_RNA) where: Base-Base interactions energy: -590.820 where: short stacking energy: -240.368 Base-Backbone interact. energy: 1.949 local terms energy: -278.804867 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 660 Temperature: 1.300000 Total energy: -694.612096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.612096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.534110 (E_RNA) where: Base-Base interactions energy: -449.414 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.583 local terms energy: -245.536727 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 660 Temperature: 1.350000 Total energy: -658.896275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.896275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.423512 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -179.179 Base-Backbone interact. energy: -0.085 local terms energy: -245.157578 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 661 Temperature: 0.900000 Total energy: -1217.777527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.777527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.024747 (E_RNA) where: Base-Base interactions energy: -821.916 where: short stacking energy: -343.428 Base-Backbone interact. energy: 1.543 local terms energy: -397.651676 where: bonds (distance) C4'-P energy: -71.634 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -86.189 flat angles P-C4'-P energy: -61.710 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 661 Temperature: 0.950000 Total energy: -1215.171530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.171530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.506518 (E_RNA) where: Base-Base interactions energy: -844.047 where: short stacking energy: -343.597 Base-Backbone interact. energy: 1.381 local terms energy: -372.840239 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -108.736 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 661 Temperature: 1.000000 Total energy: -1169.195677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.195677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.956203 (E_RNA) where: Base-Base interactions energy: -808.034 where: short stacking energy: -342.590 Base-Backbone interact. energy: -0.204 local terms energy: -361.717472 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -73.635 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -107.989 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 661 Temperature: 1.050000 Total energy: -1025.531051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.531051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.041036 (E_RNA) where: Base-Base interactions energy: -697.114 where: short stacking energy: -298.435 Base-Backbone interact. energy: -0.171 local terms energy: -328.756103 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 661 Temperature: 1.100000 Total energy: -1038.082556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.605723 (E_RNA) where: Base-Base interactions energy: -709.196 where: short stacking energy: -310.476 Base-Backbone interact. energy: 2.126 local terms energy: -331.536373 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -75.594 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 661 Temperature: 1.150000 Total energy: -942.406536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.406536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.010312 (E_RNA) where: Base-Base interactions energy: -616.917 where: short stacking energy: -285.830 Base-Backbone interact. energy: 0.942 local terms energy: -327.035916 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 661 Temperature: 1.200000 Total energy: -980.660757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.660757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.437277 (E_RNA) where: Base-Base interactions energy: -660.763 where: short stacking energy: -283.042 Base-Backbone interact. energy: -0.055 local terms energy: -320.618888 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 661 Temperature: 1.250000 Total energy: -894.506314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.506314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.293296 (E_RNA) where: Base-Base interactions energy: -612.773 where: short stacking energy: -259.460 Base-Backbone interact. energy: 1.057 local terms energy: -283.578033 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 661 Temperature: 1.300000 Total energy: -675.829079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065681 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -197.823 Base-Backbone interact. energy: -1.455 local terms energy: -247.813070 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 661 Temperature: 1.350000 Total energy: -687.342572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.342572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.873652 (E_RNA) where: Base-Base interactions energy: -445.652 where: short stacking energy: -211.770 Base-Backbone interact. energy: 0.205 local terms energy: -248.425911 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 662 Temperature: 0.900000 Total energy: -1226.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.656452 (E_RNA) where: Base-Base interactions energy: -844.118 where: short stacking energy: -341.585 Base-Backbone interact. energy: -0.459 local terms energy: -382.079387 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 662 Temperature: 0.950000 Total energy: -1210.353243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.353243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.894418 (E_RNA) where: Base-Base interactions energy: -834.353 where: short stacking energy: -348.336 Base-Backbone interact. energy: -1.261 local terms energy: -376.280307 where: bonds (distance) C4'-P energy: -69.008 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -80.156 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -105.847 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 662 Temperature: 1.000000 Total energy: -1171.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.343641 (E_RNA) where: Base-Base interactions energy: -782.182 where: short stacking energy: -337.518 Base-Backbone interact. energy: -0.503 local terms energy: -389.657939 where: bonds (distance) C4'-P energy: -71.422 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -113.945 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 662 Temperature: 1.050000 Total energy: -1043.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.758783 (E_RNA) where: Base-Base interactions energy: -707.041 where: short stacking energy: -309.304 Base-Backbone interact. energy: -0.303 local terms energy: -336.415041 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -83.525 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 662 Temperature: 1.100000 Total energy: -1036.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.220576 (E_RNA) where: Base-Base interactions energy: -698.833 where: short stacking energy: -299.393 Base-Backbone interact. energy: -0.366 local terms energy: -338.021620 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 662 Temperature: 1.150000 Total energy: -960.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.231553 (E_RNA) where: Base-Base interactions energy: -654.347 where: short stacking energy: -290.364 Base-Backbone interact. energy: -2.272 local terms energy: -304.612722 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 662 Temperature: 1.200000 Total energy: -978.072774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.072774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.759934 (E_RNA) where: Base-Base interactions energy: -664.408 where: short stacking energy: -287.485 Base-Backbone interact. energy: -1.101 local terms energy: -313.251302 where: bonds (distance) C4'-P energy: -65.367 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 662 Temperature: 1.250000 Total energy: -868.908716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.908716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.447976 (E_RNA) where: Base-Base interactions energy: -580.113 where: short stacking energy: -246.490 Base-Backbone interact. energy: -1.653 local terms energy: -287.682554 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 662 Temperature: 1.300000 Total energy: -689.750048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.750048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079141 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -211.346 Base-Backbone interact. energy: 1.424 local terms energy: -262.830790 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 662 Temperature: 1.350000 Total energy: -674.013133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.013133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.017797 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -195.529 Base-Backbone interact. energy: 1.390 local terms energy: -230.692342 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 663 Temperature: 0.900000 Total energy: -1259.489544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.489544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.993943 (E_RNA) where: Base-Base interactions energy: -870.498 where: short stacking energy: -370.784 Base-Backbone interact. energy: -1.342 local terms energy: -388.154009 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -111.834 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 663 Temperature: 0.950000 Total energy: -1203.382712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.382712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.163322 (E_RNA) where: Base-Base interactions energy: -836.347 where: short stacking energy: -358.389 Base-Backbone interact. energy: 0.518 local terms energy: -368.335199 where: bonds (distance) C4'-P energy: -68.067 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -105.742 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 663 Temperature: 1.000000 Total energy: -1178.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.826546 (E_RNA) where: Base-Base interactions energy: -799.993 where: short stacking energy: -338.634 Base-Backbone interact. energy: 0.117 local terms energy: -379.949864 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -116.403 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 663 Temperature: 1.050000 Total energy: -1043.266027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.266027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.531338 (E_RNA) where: Base-Base interactions energy: -696.710 where: short stacking energy: -317.378 Base-Backbone interact. energy: -2.065 local terms energy: -344.756401 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -72.123 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 663 Temperature: 1.100000 Total energy: -1026.794309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.794309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.408540 (E_RNA) where: Base-Base interactions energy: -687.173 where: short stacking energy: -293.077 Base-Backbone interact. energy: -4.338 local terms energy: -335.897543 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 663 Temperature: 1.150000 Total energy: -985.974136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.517233 (E_RNA) where: Base-Base interactions energy: -647.530 where: short stacking energy: -293.054 Base-Backbone interact. energy: 1.196 local terms energy: -340.182637 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -77.089 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 663 Temperature: 1.200000 Total energy: -947.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.211846 (E_RNA) where: Base-Base interactions energy: -633.792 where: short stacking energy: -252.182 Base-Backbone interact. energy: -0.310 local terms energy: -315.110365 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 663 Temperature: 1.250000 Total energy: -876.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.597076 (E_RNA) where: Base-Base interactions energy: -596.136 where: short stacking energy: -247.844 Base-Backbone interact. energy: -1.606 local terms energy: -279.855410 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 663 Temperature: 1.300000 Total energy: -677.412501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.412501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.946284 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -181.535 Base-Backbone interact. energy: -1.134 local terms energy: -257.355102 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 663 Temperature: 1.350000 Total energy: -665.352639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.352639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.423181 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -181.061 Base-Backbone interact. energy: 0.563 local terms energy: -248.669891 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 664 Temperature: 0.900000 Total energy: -1214.360033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.360033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.142240 (E_RNA) where: Base-Base interactions energy: -835.193 where: short stacking energy: -339.845 Base-Backbone interact. energy: -1.271 local terms energy: -378.678279 where: bonds (distance) C4'-P energy: -73.026 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -101.127 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 664 Temperature: 0.950000 Total energy: -1199.788750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.788750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.960796 (E_RNA) where: Base-Base interactions energy: -828.692 where: short stacking energy: -345.479 Base-Backbone interact. energy: -1.040 local terms energy: -371.228134 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -110.223 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 664 Temperature: 1.000000 Total energy: -1160.861121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.861121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.043523 (E_RNA) where: Base-Base interactions energy: -806.428 where: short stacking energy: -352.217 Base-Backbone interact. energy: -1.275 local terms energy: -353.341369 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -109.132 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 664 Temperature: 1.050000 Total energy: -1071.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.891184 (E_RNA) where: Base-Base interactions energy: -714.465 where: short stacking energy: -299.396 Base-Backbone interact. energy: -0.400 local terms energy: -357.025911 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 664 Temperature: 1.100000 Total energy: -1049.590894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.590894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.007763 (E_RNA) where: Base-Base interactions energy: -709.867 where: short stacking energy: -300.353 Base-Backbone interact. energy: -0.874 local terms energy: -339.267358 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -68.358 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -96.393 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 664 Temperature: 1.150000 Total energy: -985.470964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.470964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.453491 (E_RNA) where: Base-Base interactions energy: -669.716 where: short stacking energy: -289.468 Base-Backbone interact. energy: -0.655 local terms energy: -316.082102 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 664 Temperature: 1.200000 Total energy: -913.007922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.007922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.697069 (E_RNA) where: Base-Base interactions energy: -627.258 where: short stacking energy: -261.587 Base-Backbone interact. energy: -0.811 local terms energy: -285.628303 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 664 Temperature: 1.250000 Total energy: -882.239428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.239428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.046654 (E_RNA) where: Base-Base interactions energy: -580.426 where: short stacking energy: -257.212 Base-Backbone interact. energy: 0.492 local terms energy: -303.112205 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 664 Temperature: 1.300000 Total energy: -674.214430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.214430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.126946 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -173.711 Base-Backbone interact. energy: -1.703 local terms energy: -262.595758 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 664 Temperature: 1.350000 Total energy: -648.571824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.571824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.853541 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.349 local terms energy: -260.810362 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 665 Temperature: 0.900000 Total energy: -1215.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.147061 (E_RNA) where: Base-Base interactions energy: -841.004 where: short stacking energy: -349.657 Base-Backbone interact. energy: -0.836 local terms energy: -374.307293 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -105.739 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 665 Temperature: 0.950000 Total energy: -1210.472243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.023572 (E_RNA) where: Base-Base interactions energy: -834.530 where: short stacking energy: -346.712 Base-Backbone interact. energy: -0.846 local terms energy: -375.647466 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -111.707 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 665 Temperature: 1.000000 Total energy: -1171.321516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.321516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.097792 (E_RNA) where: Base-Base interactions energy: -798.662 where: short stacking energy: -346.165 Base-Backbone interact. energy: -0.158 local terms energy: -373.277382 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -115.392 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 665 Temperature: 1.050000 Total energy: -1109.643823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.643823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.050027 (E_RNA) where: Base-Base interactions energy: -753.332 where: short stacking energy: -325.743 Base-Backbone interact. energy: -0.530 local terms energy: -357.188456 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -103.536 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 665 Temperature: 1.100000 Total energy: -1022.251692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.251692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.283408 (E_RNA) where: Base-Base interactions energy: -691.871 where: short stacking energy: -310.022 Base-Backbone interact. energy: -0.543 local terms energy: -330.869307 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -65.634 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 665 Temperature: 1.150000 Total energy: -953.965668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.965668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.818157 (E_RNA) where: Base-Base interactions energy: -647.154 where: short stacking energy: -284.382 Base-Backbone interact. energy: -1.044 local terms energy: -306.619868 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -72.959 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 665 Temperature: 1.200000 Total energy: -944.204025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.204025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.719855 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -265.322 Base-Backbone interact. energy: -1.385 local terms energy: -310.730786 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -81.652 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 665 Temperature: 1.250000 Total energy: -830.296076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.296076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.482529 (E_RNA) where: Base-Base interactions energy: -553.738 where: short stacking energy: -226.807 Base-Backbone interact. energy: -0.462 local terms energy: -278.282006 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 665 Temperature: 1.300000 Total energy: -702.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.309225 (E_RNA) where: Base-Base interactions energy: -455.880 where: short stacking energy: -195.286 Base-Backbone interact. energy: -0.414 local terms energy: -248.015055 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 665 Temperature: 1.350000 Total energy: -646.421755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.421755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.669709 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.284 local terms energy: -231.374472 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 666 Temperature: 0.900000 Total energy: -1218.615088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.615088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.276647 (E_RNA) where: Base-Base interactions energy: -841.282 where: short stacking energy: -349.457 Base-Backbone interact. energy: -1.329 local terms energy: -376.665406 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -111.302 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 666 Temperature: 0.950000 Total energy: -1227.439489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.439489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.787779 (E_RNA) where: Base-Base interactions energy: -846.158 where: short stacking energy: -361.903 Base-Backbone interact. energy: 1.527 local terms energy: -383.156972 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -83.290 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -108.996 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 666 Temperature: 1.000000 Total energy: -1112.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.155454 (E_RNA) where: Base-Base interactions energy: -761.075 where: short stacking energy: -324.923 Base-Backbone interact. energy: -0.246 local terms energy: -351.833613 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -100.976 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 666 Temperature: 1.050000 Total energy: -1144.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.219618 (E_RNA) where: Base-Base interactions energy: -777.157 where: short stacking energy: -333.706 Base-Backbone interact. energy: -0.648 local terms energy: -367.415154 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -108.979 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 666 Temperature: 1.100000 Total energy: -1021.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.326131 (E_RNA) where: Base-Base interactions energy: -700.794 where: short stacking energy: -311.699 Base-Backbone interact. energy: -1.970 local terms energy: -319.561774 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -83.715 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 666 Temperature: 1.150000 Total energy: -977.875803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.875803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.935034 (E_RNA) where: Base-Base interactions energy: -658.330 where: short stacking energy: -285.812 Base-Backbone interact. energy: -1.043 local terms energy: -319.561932 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 666 Temperature: 1.200000 Total energy: -955.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.819747 (E_RNA) where: Base-Base interactions energy: -658.212 where: short stacking energy: -282.431 Base-Backbone interact. energy: -0.300 local terms energy: -299.307047 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 666 Temperature: 1.250000 Total energy: -843.290093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.290093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.935034 (E_RNA) where: Base-Base interactions energy: -567.908 where: short stacking energy: -252.123 Base-Backbone interact. energy: 0.112 local terms energy: -276.138329 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 666 Temperature: 1.300000 Total energy: -683.164812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.164812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.951380 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -186.482 Base-Backbone interact. energy: 0.695 local terms energy: -247.495608 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 666 Temperature: 1.350000 Total energy: -681.861796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.861796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.372767 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -186.160 Base-Backbone interact. energy: -0.641 local terms energy: -244.646194 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 667 Temperature: 0.900000 Total energy: -1206.579017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.579017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.041919 (E_RNA) where: Base-Base interactions energy: -834.205 where: short stacking energy: -344.592 Base-Backbone interact. energy: -1.704 local terms energy: -371.133209 where: bonds (distance) C4'-P energy: -67.545 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 667 Temperature: 0.950000 Total energy: -1227.281835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.281835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.956610 (E_RNA) where: Base-Base interactions energy: -850.677 where: short stacking energy: -355.774 Base-Backbone interact. energy: -0.266 local terms energy: -377.013530 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -111.994 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 667 Temperature: 1.000000 Total energy: -1128.942023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.942023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.266391 (E_RNA) where: Base-Base interactions energy: -764.605 where: short stacking energy: -309.282 Base-Backbone interact. energy: 0.943 local terms energy: -365.603810 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -99.388 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 667 Temperature: 1.050000 Total energy: -1144.048452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.048452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.449426 (E_RNA) where: Base-Base interactions energy: -783.154 where: short stacking energy: -339.967 Base-Backbone interact. energy: -1.505 local terms energy: -359.790323 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -83.623 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -103.620 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 667 Temperature: 1.100000 Total energy: -994.677193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.677193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.087499 (E_RNA) where: Base-Base interactions energy: -685.194 where: short stacking energy: -299.264 Base-Backbone interact. energy: 4.807 local terms energy: -314.700405 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 667 Temperature: 1.150000 Total energy: -979.918898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.918898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.388513 (E_RNA) where: Base-Base interactions energy: -665.071 where: short stacking energy: -277.574 Base-Backbone interact. energy: -0.832 local terms energy: -314.486242 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 667 Temperature: 1.200000 Total energy: -947.329712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.329712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.924854 (E_RNA) where: Base-Base interactions energy: -643.033 where: short stacking energy: -275.320 Base-Backbone interact. energy: 0.680 local terms energy: -305.571774 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 667 Temperature: 1.250000 Total energy: -861.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.728297 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -234.651 Base-Backbone interact. energy: -1.878 local terms energy: -286.775226 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 667 Temperature: 1.300000 Total energy: -695.520600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.520600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.082006 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -205.742 Base-Backbone interact. energy: -2.434 local terms energy: -212.846794 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 667 Temperature: 1.350000 Total energy: -694.751480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.468553 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -199.914 Base-Backbone interact. energy: -1.388 local terms energy: -222.241731 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 668 Temperature: 0.900000 Total energy: -1258.242771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.242771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.843952 (E_RNA) where: Base-Base interactions energy: -868.893 where: short stacking energy: -353.465 Base-Backbone interact. energy: -0.466 local terms energy: -389.485450 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -81.743 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -110.634 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 668 Temperature: 0.950000 Total energy: -1211.068681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.068681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.485237 (E_RNA) where: Base-Base interactions energy: -829.263 where: short stacking energy: -352.802 Base-Backbone interact. energy: -0.759 local terms energy: -381.463716 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -109.264 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 668 Temperature: 1.000000 Total energy: -1148.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.960904 (E_RNA) where: Base-Base interactions energy: -793.287 where: short stacking energy: -327.384 Base-Backbone interact. energy: -0.426 local terms energy: -355.247316 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -71.870 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -105.195 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 668 Temperature: 1.050000 Total energy: -1137.331903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.557054 (E_RNA) where: Base-Base interactions energy: -775.709 where: short stacking energy: -320.264 Base-Backbone interact. energy: -0.520 local terms energy: -361.327716 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -77.926 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -96.206 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 668 Temperature: 1.100000 Total energy: -1006.003997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.003997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.043745 (E_RNA) where: Base-Base interactions energy: -680.830 where: short stacking energy: -308.147 Base-Backbone interact. energy: 0.195 local terms energy: -327.408463 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -96.366 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 668 Temperature: 1.150000 Total energy: -986.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.335991 (E_RNA) where: Base-Base interactions energy: -667.470 where: short stacking energy: -281.499 Base-Backbone interact. energy: 0.793 local terms energy: -320.658756 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -85.676 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 668 Temperature: 1.200000 Total energy: -928.611795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.611795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.167119 (E_RNA) where: Base-Base interactions energy: -612.181 where: short stacking energy: -261.294 Base-Backbone interact. energy: -2.877 local terms energy: -314.109619 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 668 Temperature: 1.250000 Total energy: -825.811499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.811499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.304077 (E_RNA) where: Base-Base interactions energy: -551.985 where: short stacking energy: -236.627 Base-Backbone interact. energy: 1.034 local terms energy: -275.352312 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 668 Temperature: 1.300000 Total energy: -726.984007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.984007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.907396 (E_RNA) where: Base-Base interactions energy: -469.206 where: short stacking energy: -204.375 Base-Backbone interact. energy: -1.766 local terms energy: -256.934563 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 668 Temperature: 1.350000 Total energy: -677.446174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.446174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.434325 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -187.095 Base-Backbone interact. energy: -0.336 local terms energy: -240.478629 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 669 Temperature: 0.900000 Total energy: -1253.748483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.748483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.635255 (E_RNA) where: Base-Base interactions energy: -855.741 where: short stacking energy: -357.879 Base-Backbone interact. energy: -0.249 local terms energy: -398.645681 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -87.619 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 669 Temperature: 0.950000 Total energy: -1194.222564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.530726 (E_RNA) where: Base-Base interactions energy: -817.324 where: short stacking energy: -339.147 Base-Backbone interact. energy: -0.572 local terms energy: -377.634710 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 669 Temperature: 1.000000 Total energy: -1170.166321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.166321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.502752 (E_RNA) where: Base-Base interactions energy: -808.215 where: short stacking energy: -355.604 Base-Backbone interact. energy: -0.164 local terms energy: -362.124199 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -109.429 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 669 Temperature: 1.050000 Total energy: -1118.487589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.487589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.452032 (E_RNA) where: Base-Base interactions energy: -782.416 where: short stacking energy: -331.421 Base-Backbone interact. energy: 0.603 local terms energy: -337.638868 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -99.560 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 669 Temperature: 1.100000 Total energy: -1025.724696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.724696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.197686 (E_RNA) where: Base-Base interactions energy: -707.117 where: short stacking energy: -296.020 Base-Backbone interact. energy: -1.627 local terms energy: -317.453523 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 669 Temperature: 1.150000 Total energy: -934.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.056001 (E_RNA) where: Base-Base interactions energy: -616.986 where: short stacking energy: -257.547 Base-Backbone interact. energy: 0.889 local terms energy: -318.958251 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 669 Temperature: 1.200000 Total energy: -927.036149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.036149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.517580 (E_RNA) where: Base-Base interactions energy: -618.351 where: short stacking energy: -273.025 Base-Backbone interact. energy: 1.506 local terms energy: -310.672738 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 669 Temperature: 1.250000 Total energy: -873.313140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.313140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.106358 (E_RNA) where: Base-Base interactions energy: -579.165 where: short stacking energy: -234.881 Base-Backbone interact. energy: 0.808 local terms energy: -295.749492 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 669 Temperature: 1.300000 Total energy: -709.190528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.190528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.135449 (E_RNA) where: Base-Base interactions energy: -467.164 where: short stacking energy: -213.714 Base-Backbone interact. energy: 2.089 local terms energy: -245.059729 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 669 Temperature: 1.350000 Total energy: -702.635985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.635985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.948066 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -189.870 Base-Backbone interact. energy: -1.115 local terms energy: -257.347805 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 670 Temperature: 0.900000 Total energy: -1251.027600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.027600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.929243 (E_RNA) where: Base-Base interactions energy: -860.418 where: short stacking energy: -373.931 Base-Backbone interact. energy: -1.365 local terms energy: -390.146722 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -115.068 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 670 Temperature: 0.950000 Total energy: -1175.206757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.206757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.464420 (E_RNA) where: Base-Base interactions energy: -824.313 where: short stacking energy: -337.195 Base-Backbone interact. energy: -0.762 local terms energy: -350.389883 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 670 Temperature: 1.000000 Total energy: -1138.468204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.468204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.043404 (E_RNA) where: Base-Base interactions energy: -790.626 where: short stacking energy: -331.159 Base-Backbone interact. energy: -0.355 local terms energy: -348.062409 where: bonds (distance) C4'-P energy: -61.642 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 670 Temperature: 1.050000 Total energy: -1130.472163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.274267 (E_RNA) where: Base-Base interactions energy: -784.123 where: short stacking energy: -341.903 Base-Backbone interact. energy: 0.576 local terms energy: -347.727911 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -109.971 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 670 Temperature: 1.100000 Total energy: -982.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.481377 (E_RNA) where: Base-Base interactions energy: -671.203 where: short stacking energy: -300.014 Base-Backbone interact. energy: -1.950 local terms energy: -310.328887 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 670 Temperature: 1.150000 Total energy: -993.142346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.142346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.008200 (E_RNA) where: Base-Base interactions energy: -680.976 where: short stacking energy: -291.147 Base-Backbone interact. energy: -1.665 local terms energy: -312.366661 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -97.029 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 670 Temperature: 1.200000 Total energy: -881.653506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.653506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.289555 (E_RNA) where: Base-Base interactions energy: -585.169 where: short stacking energy: -249.910 Base-Backbone interact. energy: -0.836 local terms energy: -296.283690 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -73.847 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 670 Temperature: 1.250000 Total energy: -848.844760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.844760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.249036 (E_RNA) where: Base-Base interactions energy: -584.921 where: short stacking energy: -236.767 Base-Backbone interact. energy: -1.293 local terms energy: -265.035100 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 670 Temperature: 1.300000 Total energy: -700.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.652146 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -192.447 Base-Backbone interact. energy: -1.274 local terms energy: -274.939251 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 670 Temperature: 1.350000 Total energy: -661.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.501628 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -190.884 Base-Backbone interact. energy: 0.622 local terms energy: -231.604943 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 671 Temperature: 0.900000 Total energy: -1248.213998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.213998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.802197 (E_RNA) where: Base-Base interactions energy: -866.473 where: short stacking energy: -354.830 Base-Backbone interact. energy: -0.938 local terms energy: -381.391780 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -110.173 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 671 Temperature: 0.950000 Total energy: -1184.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.331636 (E_RNA) where: Base-Base interactions energy: -813.210 where: short stacking energy: -345.677 Base-Backbone interact. energy: -0.898 local terms energy: -370.223504 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -78.821 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -102.585 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 671 Temperature: 1.000000 Total energy: -1146.953463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.953463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.513875 (E_RNA) where: Base-Base interactions energy: -804.861 where: short stacking energy: -346.981 Base-Backbone interact. energy: 0.054 local terms energy: -342.706626 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 671 Temperature: 1.050000 Total energy: -1125.118555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.118555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.798696 (E_RNA) where: Base-Base interactions energy: -768.159 where: short stacking energy: -331.768 Base-Backbone interact. energy: 0.989 local terms energy: -358.628564 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -75.450 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -96.438 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 671 Temperature: 1.100000 Total energy: -968.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.163874 (E_RNA) where: Base-Base interactions energy: -633.196 where: short stacking energy: -272.702 Base-Backbone interact. energy: 0.959 local terms energy: -337.927205 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 671 Temperature: 1.150000 Total energy: -995.016520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.016520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.746691 (E_RNA) where: Base-Base interactions energy: -668.683 where: short stacking energy: -308.342 Base-Backbone interact. energy: -0.990 local terms energy: -326.073836 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -89.575 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 671 Temperature: 1.200000 Total energy: -944.160790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.160790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.722452 (E_RNA) where: Base-Base interactions energy: -637.903 where: short stacking energy: -278.020 Base-Backbone interact. energy: -1.143 local terms energy: -305.676307 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 671 Temperature: 1.250000 Total energy: -826.576253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.576253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.705524 (E_RNA) where: Base-Base interactions energy: -557.396 where: short stacking energy: -229.826 Base-Backbone interact. energy: 0.756 local terms energy: -272.065953 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 671 Temperature: 1.300000 Total energy: -679.347320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.347320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.395200 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -202.943 Base-Backbone interact. energy: -1.438 local terms energy: -237.873258 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 671 Temperature: 1.350000 Total energy: -658.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.325681 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -173.496 Base-Backbone interact. energy: 3.728 local terms energy: -243.029190 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 672 Temperature: 0.900000 Total energy: -1241.387485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.387485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.807515 (E_RNA) where: Base-Base interactions energy: -862.857 where: short stacking energy: -358.734 Base-Backbone interact. energy: -0.897 local terms energy: -378.053900 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -69.072 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -114.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 672 Temperature: 0.950000 Total energy: -1182.299194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.299194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.664297 (E_RNA) where: Base-Base interactions energy: -809.550 where: short stacking energy: -331.386 Base-Backbone interact. energy: 1.280 local terms energy: -374.394267 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -101.658 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 672 Temperature: 1.000000 Total energy: -1125.241805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.241805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.918144 (E_RNA) where: Base-Base interactions energy: -778.459 where: short stacking energy: -327.711 Base-Backbone interact. energy: -0.923 local terms energy: -346.536875 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 672 Temperature: 1.050000 Total energy: -1115.803605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.803605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.897966 (E_RNA) where: Base-Base interactions energy: -761.244 where: short stacking energy: -338.116 Base-Backbone interact. energy: 0.499 local terms energy: -355.152818 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -97.928 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 672 Temperature: 1.100000 Total energy: -1019.957253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.957253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.657518 (E_RNA) where: Base-Base interactions energy: -699.769 where: short stacking energy: -307.406 Base-Backbone interact. energy: 1.072 local terms energy: -321.961092 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 672 Temperature: 1.150000 Total energy: -948.626498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.626498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.870720 (E_RNA) where: Base-Base interactions energy: -631.486 where: short stacking energy: -262.843 Base-Backbone interact. energy: -1.887 local terms energy: -315.497655 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 672 Temperature: 1.200000 Total energy: -917.230894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.230894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.414827 (E_RNA) where: Base-Base interactions energy: -617.184 where: short stacking energy: -275.751 Base-Backbone interact. energy: 1.661 local terms energy: -303.892234 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 672 Temperature: 1.250000 Total energy: -793.780975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.780975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.567760 (E_RNA) where: Base-Base interactions energy: -540.261 where: short stacking energy: -234.750 Base-Backbone interact. energy: 4.082 local terms energy: -258.388154 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 672 Temperature: 1.300000 Total energy: -695.879678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.879678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.789757 (E_RNA) where: Base-Base interactions energy: -456.179 where: short stacking energy: -209.658 Base-Backbone interact. energy: 4.798 local terms energy: -247.408176 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 672 Temperature: 1.350000 Total energy: -661.093160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.093160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837523 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -182.959 Base-Backbone interact. energy: 2.543 local terms energy: -238.266435 where: bonds (distance) C4'-P energy: -66.159 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 673 Temperature: 0.900000 Total energy: -1254.630790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.630790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.733507 (E_RNA) where: Base-Base interactions energy: -865.122 where: short stacking energy: -368.652 Base-Backbone interact. energy: -2.012 local terms energy: -387.599557 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -116.319 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 673 Temperature: 0.950000 Total energy: -1199.102601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.102601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.700680 (E_RNA) where: Base-Base interactions energy: -811.319 where: short stacking energy: -342.432 Base-Backbone interact. energy: -2.118 local terms energy: -386.263420 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -111.803 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 673 Temperature: 1.000000 Total energy: -1123.237668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.237668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.021831 (E_RNA) where: Base-Base interactions energy: -777.044 where: short stacking energy: -319.789 Base-Backbone interact. energy: -1.556 local terms energy: -345.421613 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -99.684 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 673 Temperature: 1.050000 Total energy: -1117.863254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.863254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.738533 (E_RNA) where: Base-Base interactions energy: -762.890 where: short stacking energy: -321.139 Base-Backbone interact. energy: -0.564 local terms energy: -355.285013 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -101.426 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 673 Temperature: 1.100000 Total energy: -1064.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.314043 (E_RNA) where: Base-Base interactions energy: -731.490 where: short stacking energy: -313.976 Base-Backbone interact. energy: -0.995 local terms energy: -332.829008 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -100.216 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 673 Temperature: 1.150000 Total energy: -971.373396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.373396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.323343 (E_RNA) where: Base-Base interactions energy: -643.317 where: short stacking energy: -285.942 Base-Backbone interact. energy: -0.787 local terms energy: -328.219826 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 673 Temperature: 1.200000 Total energy: -913.650136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.650136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.964499 (E_RNA) where: Base-Base interactions energy: -619.851 where: short stacking energy: -281.518 Base-Backbone interact. energy: 0.958 local terms energy: -296.071544 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -76.094 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 673 Temperature: 1.250000 Total energy: -864.465045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.465045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.100764 (E_RNA) where: Base-Base interactions energy: -560.213 where: short stacking energy: -274.880 Base-Backbone interact. energy: -1.094 local terms energy: -303.793389 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 673 Temperature: 1.300000 Total energy: -722.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.860297 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -195.649 Base-Backbone interact. energy: -0.737 local terms energy: -245.586503 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 673 Temperature: 1.350000 Total energy: -687.884896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.884896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.417196 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -200.738 Base-Backbone interact. energy: -1.612 local terms energy: -240.184420 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 674 Temperature: 0.900000 Total energy: -1254.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.273189 (E_RNA) where: Base-Base interactions energy: -851.311 where: short stacking energy: -370.300 Base-Backbone interact. energy: -1.086 local terms energy: -402.876278 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -116.356 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 674 Temperature: 0.950000 Total energy: -1185.844753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.844753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.130772 (E_RNA) where: Base-Base interactions energy: -802.857 where: short stacking energy: -333.735 Base-Backbone interact. energy: -0.843 local terms energy: -382.430828 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -78.251 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 674 Temperature: 1.000000 Total energy: -1153.018763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.018763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.476172 (E_RNA) where: Base-Base interactions energy: -780.187 where: short stacking energy: -336.706 Base-Backbone interact. energy: -2.704 local terms energy: -370.585171 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -103.075 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 674 Temperature: 1.050000 Total energy: -1129.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.677226 (E_RNA) where: Base-Base interactions energy: -777.341 where: short stacking energy: -333.950 Base-Backbone interact. energy: -0.085 local terms energy: -352.250824 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -103.162 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 674 Temperature: 1.100000 Total energy: -1050.316354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.316354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.148773 (E_RNA) where: Base-Base interactions energy: -711.324 where: short stacking energy: -309.940 Base-Backbone interact. energy: 5.020 local terms energy: -344.844263 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -77.884 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -93.331 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 674 Temperature: 1.150000 Total energy: -952.445175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.445175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.101578 (E_RNA) where: Base-Base interactions energy: -633.730 where: short stacking energy: -269.513 Base-Backbone interact. energy: -1.031 local terms energy: -318.340269 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 674 Temperature: 1.200000 Total energy: -921.545223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.545223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.317183 (E_RNA) where: Base-Base interactions energy: -613.156 where: short stacking energy: -271.202 Base-Backbone interact. energy: 0.120 local terms energy: -309.281310 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 674 Temperature: 1.250000 Total energy: -820.595165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.595165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.233044 (E_RNA) where: Base-Base interactions energy: -533.096 where: short stacking energy: -222.787 Base-Backbone interact. energy: 0.644 local terms energy: -288.781584 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 674 Temperature: 1.300000 Total energy: -730.883192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.883192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.743265 (E_RNA) where: Base-Base interactions energy: -470.034 where: short stacking energy: -200.290 Base-Backbone interact. energy: -0.467 local terms energy: -262.242453 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 674 Temperature: 1.350000 Total energy: -664.110449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.110449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.200152 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -184.174 Base-Backbone interact. energy: 2.525 local terms energy: -241.641147 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 675 Temperature: 0.900000 Total energy: -1260.391540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.391540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.338906 (E_RNA) where: Base-Base interactions energy: -881.570 where: short stacking energy: -378.660 Base-Backbone interact. energy: -0.415 local terms energy: -380.353980 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -80.840 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -114.021 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 675 Temperature: 0.950000 Total energy: -1196.091148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.091148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.496148 (E_RNA) where: Base-Base interactions energy: -829.444 where: short stacking energy: -359.964 Base-Backbone interact. energy: -0.631 local terms energy: -366.421229 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -109.243 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 675 Temperature: 1.000000 Total energy: -1163.185217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.185217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.041224 (E_RNA) where: Base-Base interactions energy: -795.107 where: short stacking energy: -353.401 Base-Backbone interact. energy: 0.986 local terms energy: -369.919959 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -106.222 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 675 Temperature: 1.050000 Total energy: -1070.756878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.756878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.899963 (E_RNA) where: Base-Base interactions energy: -730.309 where: short stacking energy: -309.507 Base-Backbone interact. energy: 0.583 local terms energy: -342.174450 where: bonds (distance) C4'-P energy: -64.408 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -100.918 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 675 Temperature: 1.100000 Total energy: -1079.949510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.949510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.103545 (E_RNA) where: Base-Base interactions energy: -749.627 where: short stacking energy: -310.452 Base-Backbone interact. energy: -1.040 local terms energy: -329.436397 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -89.732 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 675 Temperature: 1.150000 Total energy: -961.436588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.436588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.738422 (E_RNA) where: Base-Base interactions energy: -658.544 where: short stacking energy: -290.754 Base-Backbone interact. energy: -0.750 local terms energy: -302.443864 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 675 Temperature: 1.200000 Total energy: -926.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.706833 (E_RNA) where: Base-Base interactions energy: -628.959 where: short stacking energy: -287.245 Base-Backbone interact. energy: -0.481 local terms energy: -300.266941 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 675 Temperature: 1.250000 Total energy: -707.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.566673 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -198.149 Base-Backbone interact. energy: 1.507 local terms energy: -266.704322 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 675 Temperature: 1.300000 Total energy: -759.393028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.393028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.651999 (E_RNA) where: Base-Base interactions energy: -481.994 where: short stacking energy: -211.271 Base-Backbone interact. energy: 0.336 local terms energy: -278.994180 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 675 Temperature: 1.350000 Total energy: -697.843123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.067388 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -178.986 Base-Backbone interact. energy: 0.690 local terms energy: -259.777498 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 676 Temperature: 0.900000 Total energy: -1273.704934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.704934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.050621 (E_RNA) where: Base-Base interactions energy: -886.680 where: short stacking energy: -382.346 Base-Backbone interact. energy: -1.008 local terms energy: -388.362912 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -86.327 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -111.097 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 676 Temperature: 0.950000 Total energy: -1191.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.210668 (E_RNA) where: Base-Base interactions energy: -807.876 where: short stacking energy: -328.868 Base-Backbone interact. energy: -1.217 local terms energy: -383.118043 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -110.869 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 676 Temperature: 1.000000 Total energy: -1155.589083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.589083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.809486 (E_RNA) where: Base-Base interactions energy: -801.831 where: short stacking energy: -349.977 Base-Backbone interact. energy: 0.235 local terms energy: -354.213181 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -104.034 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 676 Temperature: 1.050000 Total energy: -1060.327100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.327100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.391460 (E_RNA) where: Base-Base interactions energy: -723.686 where: short stacking energy: -300.668 Base-Backbone interact. energy: -1.251 local terms energy: -336.453795 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 676 Temperature: 1.100000 Total energy: -1061.123991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.123991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.540998 (E_RNA) where: Base-Base interactions energy: -718.118 where: short stacking energy: -316.534 Base-Backbone interact. energy: -0.135 local terms energy: -343.287309 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -101.109 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 676 Temperature: 1.150000 Total energy: -947.206630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.206630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.891103 (E_RNA) where: Base-Base interactions energy: -628.108 where: short stacking energy: -286.271 Base-Backbone interact. energy: 4.985 local terms energy: -324.767848 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 676 Temperature: 1.200000 Total energy: -902.717299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.717299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.407690 (E_RNA) where: Base-Base interactions energy: -623.037 where: short stacking energy: -271.777 Base-Backbone interact. energy: -0.998 local terms energy: -282.372494 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 676 Temperature: 1.250000 Total energy: -710.828838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.828838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.520371 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -195.289 Base-Backbone interact. energy: -0.953 local terms energy: -268.777699 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 676 Temperature: 1.300000 Total energy: -778.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.079613 (E_RNA) where: Base-Base interactions energy: -519.471 where: short stacking energy: -221.484 Base-Backbone interact. energy: -0.056 local terms energy: -260.552427 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 676 Temperature: 1.350000 Total energy: -680.789764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.081410 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -177.883 Base-Backbone interact. energy: -0.401 local terms energy: -271.155666 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 677 Temperature: 0.900000 Total energy: -1248.616508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.616508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.887661 (E_RNA) where: Base-Base interactions energy: -865.277 where: short stacking energy: -362.761 Base-Backbone interact. energy: -1.205 local terms energy: -384.405770 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -115.669 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 677 Temperature: 0.950000 Total energy: -1191.964808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.964808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.808049 (E_RNA) where: Base-Base interactions energy: -828.406 where: short stacking energy: -346.184 Base-Backbone interact. energy: -0.627 local terms energy: -363.774698 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -111.573 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 677 Temperature: 1.000000 Total energy: -1152.544664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.544664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.909111 (E_RNA) where: Base-Base interactions energy: -788.995 where: short stacking energy: -354.571 Base-Backbone interact. energy: -0.840 local terms energy: -363.074610 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -108.679 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 677 Temperature: 1.050000 Total energy: -1064.712624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.712624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.354170 (E_RNA) where: Base-Base interactions energy: -724.840 where: short stacking energy: -318.368 Base-Backbone interact. energy: -2.145 local terms energy: -338.369057 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 677 Temperature: 1.100000 Total energy: -1019.842563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.842563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.303869 (E_RNA) where: Base-Base interactions energy: -692.145 where: short stacking energy: -290.498 Base-Backbone interact. energy: -0.992 local terms energy: -327.166486 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -91.707 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 677 Temperature: 1.150000 Total energy: -990.837418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.837418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.254606 (E_RNA) where: Base-Base interactions energy: -663.031 where: short stacking energy: -296.653 Base-Backbone interact. energy: -0.802 local terms energy: -328.420772 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -77.364 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -88.766 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 677 Temperature: 1.200000 Total energy: -924.919083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.919083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.240030 (E_RNA) where: Base-Base interactions energy: -613.403 where: short stacking energy: -248.413 Base-Backbone interact. energy: -0.435 local terms energy: -311.401810 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 677 Temperature: 1.250000 Total energy: -784.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.873707 (E_RNA) where: Base-Base interactions energy: -514.729 where: short stacking energy: -223.909 Base-Backbone interact. energy: -1.820 local terms energy: -269.325072 where: bonds (distance) C4'-P energy: -65.539 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 677 Temperature: 1.300000 Total energy: -686.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.231578 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -174.016 Base-Backbone interact. energy: 0.734 local terms energy: -256.211567 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 677 Temperature: 1.350000 Total energy: -654.755332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.755332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.405318 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.344 local terms energy: -241.616490 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 678 Temperature: 0.900000 Total energy: -1243.880475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.880475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.945601 (E_RNA) where: Base-Base interactions energy: -866.530 where: short stacking energy: -371.179 Base-Backbone interact. energy: 0.015 local terms energy: -379.431095 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -72.817 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -114.399 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 678 Temperature: 0.950000 Total energy: -1203.915458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.915458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.417988 (E_RNA) where: Base-Base interactions energy: -850.492 where: short stacking energy: -346.902 Base-Backbone interact. energy: 0.364 local terms energy: -354.290728 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -104.219 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 678 Temperature: 1.000000 Total energy: -1117.751304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.751304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.119564 (E_RNA) where: Base-Base interactions energy: -754.368 where: short stacking energy: -334.755 Base-Backbone interact. energy: 1.237 local terms energy: -364.989013 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -78.059 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -107.737 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 678 Temperature: 1.050000 Total energy: -1127.071532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.071532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.169006 (E_RNA) where: Base-Base interactions energy: -759.213 where: short stacking energy: -309.818 Base-Backbone interact. energy: -0.872 local terms energy: -369.084372 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -73.846 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 678 Temperature: 1.100000 Total energy: -1024.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.298296 (E_RNA) where: Base-Base interactions energy: -690.098 where: short stacking energy: -296.512 Base-Backbone interact. energy: -1.011 local terms energy: -334.189541 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -67.070 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 678 Temperature: 1.150000 Total energy: -976.139386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.139386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.521679 (E_RNA) where: Base-Base interactions energy: -674.635 where: short stacking energy: -311.040 Base-Backbone interact. energy: -0.145 local terms energy: -301.741254 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -89.462 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 678 Temperature: 1.200000 Total energy: -895.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.343389 (E_RNA) where: Base-Base interactions energy: -589.148 where: short stacking energy: -260.868 Base-Backbone interact. energy: -0.426 local terms energy: -306.769431 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 678 Temperature: 1.250000 Total energy: -812.517576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.517576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.658002 (E_RNA) where: Base-Base interactions energy: -535.352 where: short stacking energy: -245.153 Base-Backbone interact. energy: -1.550 local terms energy: -277.756514 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 678 Temperature: 1.300000 Total energy: -724.558589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.558589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.585476 (E_RNA) where: Base-Base interactions energy: -469.887 where: short stacking energy: -178.403 Base-Backbone interact. energy: 2.769 local terms energy: -259.467225 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 678 Temperature: 1.350000 Total energy: -656.796400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.796400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.074191 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -179.422 Base-Backbone interact. energy: 5.036 local terms energy: -227.841372 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 679 Temperature: 0.900000 Total energy: -1236.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.288705 (E_RNA) where: Base-Base interactions energy: -850.181 where: short stacking energy: -375.514 Base-Backbone interact. energy: 0.978 local terms energy: -388.086000 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -82.120 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -114.446 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 679 Temperature: 0.950000 Total energy: -1192.959878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.959878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.553544 (E_RNA) where: Base-Base interactions energy: -818.391 where: short stacking energy: -322.550 Base-Backbone interact. energy: -1.315 local terms energy: -373.847263 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -102.431 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 679 Temperature: 1.000000 Total energy: -1102.090776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.090776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.400491 (E_RNA) where: Base-Base interactions energy: -745.901 where: short stacking energy: -312.786 Base-Backbone interact. energy: -1.304 local terms energy: -355.194874 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -100.036 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 679 Temperature: 1.050000 Total energy: -1119.465797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.465797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.117430 (E_RNA) where: Base-Base interactions energy: -758.759 where: short stacking energy: -361.211 Base-Backbone interact. energy: -0.534 local terms energy: -360.824254 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -107.543 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 679 Temperature: 1.100000 Total energy: -1009.308742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.755158 (E_RNA) where: Base-Base interactions energy: -683.296 where: short stacking energy: -289.163 Base-Backbone interact. energy: -1.574 local terms energy: -324.885486 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -85.719 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 679 Temperature: 1.150000 Total energy: -979.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.965346 (E_RNA) where: Base-Base interactions energy: -667.451 where: short stacking energy: -283.393 Base-Backbone interact. energy: -0.198 local terms energy: -312.317068 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 679 Temperature: 1.200000 Total energy: -919.327596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.327596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.511722 (E_RNA) where: Base-Base interactions energy: -604.908 where: short stacking energy: -259.368 Base-Backbone interact. energy: -2.832 local terms energy: -312.771773 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 679 Temperature: 1.250000 Total energy: -808.195473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.195473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.107236 (E_RNA) where: Base-Base interactions energy: -527.772 where: short stacking energy: -205.788 Base-Backbone interact. energy: -0.516 local terms energy: -280.819946 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 679 Temperature: 1.300000 Total energy: -779.373840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.373840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.740913 (E_RNA) where: Base-Base interactions energy: -507.616 where: short stacking energy: -204.027 Base-Backbone interact. energy: 2.330 local terms energy: -275.455257 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 679 Temperature: 1.350000 Total energy: -714.387501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.387501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.566710 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -197.368 Base-Backbone interact. energy: 2.325 local terms energy: -259.079974 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 680 Temperature: 0.900000 Total energy: -1219.155875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.155875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.845339 (E_RNA) where: Base-Base interactions energy: -836.706 where: short stacking energy: -343.293 Base-Backbone interact. energy: -1.125 local terms energy: -382.014247 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -82.552 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -102.882 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 680 Temperature: 0.950000 Total energy: -1243.255971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.255971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.193866 (E_RNA) where: Base-Base interactions energy: -863.769 where: short stacking energy: -357.884 Base-Backbone interact. energy: -1.466 local terms energy: -378.959203 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -117.397 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 680 Temperature: 1.000000 Total energy: -1114.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.278244 (E_RNA) where: Base-Base interactions energy: -768.136 where: short stacking energy: -334.913 Base-Backbone interact. energy: 3.553 local terms energy: -350.694685 where: bonds (distance) C4'-P energy: -73.729 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -106.383 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 680 Temperature: 1.050000 Total energy: -1166.834306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.834306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.703039 (E_RNA) where: Base-Base interactions energy: -807.064 where: short stacking energy: -348.094 Base-Backbone interact. energy: 0.103 local terms energy: -360.742121 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -105.573 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 680 Temperature: 1.100000 Total energy: -1043.581879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.581879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.509005 (E_RNA) where: Base-Base interactions energy: -703.106 where: short stacking energy: -307.637 Base-Backbone interact. energy: 0.011 local terms energy: -341.413594 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -99.380 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 680 Temperature: 1.150000 Total energy: -987.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.823606 (E_RNA) where: Base-Base interactions energy: -659.883 where: short stacking energy: -278.523 Base-Backbone interact. energy: -0.594 local terms energy: -327.345826 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 680 Temperature: 1.200000 Total energy: -915.763262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.763262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.673637 (E_RNA) where: Base-Base interactions energy: -596.503 where: short stacking energy: -267.394 Base-Backbone interact. energy: 1.313 local terms energy: -321.483220 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -50.986 tors. eta vs tors. theta energy: -79.941 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 680 Temperature: 1.250000 Total energy: -794.215343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.215343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.110359 (E_RNA) where: Base-Base interactions energy: -527.139 where: short stacking energy: -233.182 Base-Backbone interact. energy: 3.604 local terms energy: -271.575454 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 680 Temperature: 1.300000 Total energy: -719.103382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.103382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.893411 (E_RNA) where: Base-Base interactions energy: -485.555 where: short stacking energy: -230.493 Base-Backbone interact. energy: -0.727 local terms energy: -241.610827 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 680 Temperature: 1.350000 Total energy: -752.691111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.691111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.786225 (E_RNA) where: Base-Base interactions energy: -499.125 where: short stacking energy: -204.098 Base-Backbone interact. energy: 1.565 local terms energy: -256.226816 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 681 Temperature: 0.900000 Total energy: -1223.430920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.430920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.970564 (E_RNA) where: Base-Base interactions energy: -841.287 where: short stacking energy: -346.789 Base-Backbone interact. energy: -2.986 local terms energy: -379.697946 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -58.045 tors. eta vs tors. theta energy: -107.675 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 681 Temperature: 0.950000 Total energy: -1247.650288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.650288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.909029 (E_RNA) where: Base-Base interactions energy: -894.017 where: short stacking energy: -375.324 Base-Backbone interact. energy: -0.157 local terms energy: -353.735738 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -113.885 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 681 Temperature: 1.000000 Total energy: -1121.762642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.762642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.629982 (E_RNA) where: Base-Base interactions energy: -773.224 where: short stacking energy: -322.730 Base-Backbone interact. energy: -0.838 local terms energy: -348.568296 where: bonds (distance) C4'-P energy: -68.685 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 681 Temperature: 1.050000 Total energy: -1146.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.038970 (E_RNA) where: Base-Base interactions energy: -771.158 where: short stacking energy: -335.211 Base-Backbone interact. energy: -0.922 local terms energy: -374.958833 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -105.319 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 681 Temperature: 1.100000 Total energy: -1068.887955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.887955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.142867 (E_RNA) where: Base-Base interactions energy: -722.263 where: short stacking energy: -325.673 Base-Backbone interact. energy: 2.893 local terms energy: -349.773645 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -100.920 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 681 Temperature: 1.150000 Total energy: -929.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.694376 (E_RNA) where: Base-Base interactions energy: -619.023 where: short stacking energy: -256.511 Base-Backbone interact. energy: -0.673 local terms energy: -309.999154 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -76.393 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 681 Temperature: 1.200000 Total energy: -905.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.213408 (E_RNA) where: Base-Base interactions energy: -603.132 where: short stacking energy: -261.161 Base-Backbone interact. energy: -0.192 local terms energy: -304.888825 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 681 Temperature: 1.250000 Total energy: -821.120798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.120798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.594043 (E_RNA) where: Base-Base interactions energy: -540.051 where: short stacking energy: -233.357 Base-Backbone interact. energy: -1.671 local terms energy: -279.872184 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 681 Temperature: 1.300000 Total energy: -698.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.474128 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -194.432 Base-Backbone interact. energy: -1.526 local terms energy: -259.310074 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 681 Temperature: 1.350000 Total energy: -747.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.996441 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -202.042 Base-Backbone interact. energy: -0.856 local terms energy: -266.327155 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 682 Temperature: 0.900000 Total energy: -1251.305362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.305362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.939989 (E_RNA) where: Base-Base interactions energy: -862.184 where: short stacking energy: -349.605 Base-Backbone interact. energy: -0.720 local terms energy: -389.035373 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -117.305 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 682 Temperature: 0.950000 Total energy: -1176.252394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.252394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.032666 (E_RNA) where: Base-Base interactions energy: -820.374 where: short stacking energy: -326.602 Base-Backbone interact. energy: -1.158 local terms energy: -355.500677 where: bonds (distance) C4'-P energy: -71.715 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -103.213 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 682 Temperature: 1.000000 Total energy: -1171.721364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.721364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.319629 (E_RNA) where: Base-Base interactions energy: -804.937 where: short stacking energy: -362.932 Base-Backbone interact. energy: -0.491 local terms energy: -366.891368 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 682 Temperature: 1.050000 Total energy: -1097.141632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.141632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.324991 (E_RNA) where: Base-Base interactions energy: -743.535 where: short stacking energy: -318.844 Base-Backbone interact. energy: -1.310 local terms energy: -353.480587 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -91.627 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 682 Temperature: 1.100000 Total energy: -1067.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.611742 (E_RNA) where: Base-Base interactions energy: -723.937 where: short stacking energy: -312.215 Base-Backbone interact. energy: -0.648 local terms energy: -344.026213 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -95.621 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 682 Temperature: 1.150000 Total energy: -952.573818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.573818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.206760 (E_RNA) where: Base-Base interactions energy: -640.781 where: short stacking energy: -278.722 Base-Backbone interact. energy: -1.516 local terms energy: -310.909770 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 682 Temperature: 1.200000 Total energy: -890.767406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.767406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.090993 (E_RNA) where: Base-Base interactions energy: -598.878 where: short stacking energy: -248.384 Base-Backbone interact. energy: -1.831 local terms energy: -290.381930 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 682 Temperature: 1.250000 Total energy: -803.176735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.176735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.808353 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -220.063 Base-Backbone interact. energy: -0.308 local terms energy: -275.552497 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 682 Temperature: 1.300000 Total energy: -756.885159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.885159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.018411 (E_RNA) where: Base-Base interactions energy: -512.277 where: short stacking energy: -206.038 Base-Backbone interact. energy: 1.826 local terms energy: -248.567843 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 682 Temperature: 1.350000 Total energy: -721.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.383282 (E_RNA) where: Base-Base interactions energy: -470.524 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.842 local terms energy: -251.017348 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 683 Temperature: 0.900000 Total energy: -1250.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.632828 (E_RNA) where: Base-Base interactions energy: -857.914 where: short stacking energy: -356.893 Base-Backbone interact. energy: -1.295 local terms energy: -391.424336 where: bonds (distance) C4'-P energy: -76.853 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -81.664 flat angles P-C4'-P energy: -52.667 tors. eta vs tors. theta energy: -111.219 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 683 Temperature: 0.950000 Total energy: -1193.868517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.868517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.217082 (E_RNA) where: Base-Base interactions energy: -802.133 where: short stacking energy: -344.390 Base-Backbone interact. energy: -0.585 local terms energy: -391.499037 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -77.874 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 683 Temperature: 1.000000 Total energy: -1162.597710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.597710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.939200 (E_RNA) where: Base-Base interactions energy: -782.946 where: short stacking energy: -343.521 Base-Backbone interact. energy: 1.333 local terms energy: -381.325783 where: bonds (distance) C4'-P energy: -70.184 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -59.044 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 683 Temperature: 1.050000 Total energy: -1088.710866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.710866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.300363 (E_RNA) where: Base-Base interactions energy: -720.902 where: short stacking energy: -319.425 Base-Backbone interact. energy: 2.408 local terms energy: -370.806686 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -102.309 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 683 Temperature: 1.100000 Total energy: -1045.353473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.353473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.292902 (E_RNA) where: Base-Base interactions energy: -697.950 where: short stacking energy: -313.446 Base-Backbone interact. energy: -1.709 local terms energy: -346.634223 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -97.954 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 683 Temperature: 1.150000 Total energy: -908.059507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.059507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.286640 (E_RNA) where: Base-Base interactions energy: -605.384 where: short stacking energy: -271.324 Base-Backbone interact. energy: -2.037 local terms energy: -301.865220 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 683 Temperature: 1.200000 Total energy: -861.328542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.328542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.512641 (E_RNA) where: Base-Base interactions energy: -563.973 where: short stacking energy: -235.917 Base-Backbone interact. energy: 0.357 local terms energy: -298.897033 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -72.872 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 683 Temperature: 1.250000 Total energy: -823.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.184286 (E_RNA) where: Base-Base interactions energy: -569.971 where: short stacking energy: -233.112 Base-Backbone interact. energy: 0.934 local terms energy: -255.146771 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 683 Temperature: 1.300000 Total energy: -798.268842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.268842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.549094 (E_RNA) where: Base-Base interactions energy: -515.662 where: short stacking energy: -221.643 Base-Backbone interact. energy: -2.262 local terms energy: -280.624831 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 683 Temperature: 1.350000 Total energy: -711.999506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.928570 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -191.785 Base-Backbone interact. energy: 1.412 local terms energy: -246.787864 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 684 Temperature: 0.900000 Total energy: -1266.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.835443 (E_RNA) where: Base-Base interactions energy: -881.332 where: short stacking energy: -360.143 Base-Backbone interact. energy: -0.639 local terms energy: -384.863941 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -114.881 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 684 Temperature: 0.950000 Total energy: -1206.118627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.118627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.508854 (E_RNA) where: Base-Base interactions energy: -819.092 where: short stacking energy: -353.382 Base-Backbone interact. energy: -1.146 local terms energy: -386.271014 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -107.222 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 684 Temperature: 1.000000 Total energy: -1156.401416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.401416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.656797 (E_RNA) where: Base-Base interactions energy: -806.148 where: short stacking energy: -330.775 Base-Backbone interact. energy: -2.113 local terms energy: -349.396122 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -102.882 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 684 Temperature: 1.050000 Total energy: -1062.852640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.852640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.825638 (E_RNA) where: Base-Base interactions energy: -717.132 where: short stacking energy: -310.751 Base-Backbone interact. energy: -1.628 local terms energy: -345.065119 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -93.614 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 684 Temperature: 1.100000 Total energy: -1001.601433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.601433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.400738 (E_RNA) where: Base-Base interactions energy: -682.480 where: short stacking energy: -291.127 Base-Backbone interact. energy: -1.135 local terms energy: -318.785081 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -67.594 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 684 Temperature: 1.150000 Total energy: -904.117002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.117002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.861892 (E_RNA) where: Base-Base interactions energy: -595.325 where: short stacking energy: -254.668 Base-Backbone interact. energy: 0.970 local terms energy: -310.507241 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 684 Temperature: 1.200000 Total energy: -875.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.796357 (E_RNA) where: Base-Base interactions energy: -594.595 where: short stacking energy: -256.055 Base-Backbone interact. energy: 3.973 local terms energy: -285.174418 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 684 Temperature: 1.250000 Total energy: -877.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.149449 (E_RNA) where: Base-Base interactions energy: -593.824 where: short stacking energy: -243.512 Base-Backbone interact. energy: 0.187 local terms energy: -285.512784 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 684 Temperature: 1.300000 Total energy: -791.489088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.489088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.734346 (E_RNA) where: Base-Base interactions energy: -535.714 where: short stacking energy: -219.603 Base-Backbone interact. energy: 1.290 local terms energy: -258.309881 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 684 Temperature: 1.350000 Total energy: -647.560156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.560156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.855561 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.833 local terms energy: -258.057644 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 685 Temperature: 0.900000 Total energy: -1254.697969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.697969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.997475 (E_RNA) where: Base-Base interactions energy: -860.345 where: short stacking energy: -362.633 Base-Backbone interact. energy: -0.858 local terms energy: -394.795359 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -117.255 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 685 Temperature: 0.950000 Total energy: -1194.744940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.744940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.750521 (E_RNA) where: Base-Base interactions energy: -810.140 where: short stacking energy: -350.678 Base-Backbone interact. energy: -0.326 local terms energy: -385.284258 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -58.104 tors. eta vs tors. theta energy: -115.436 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 685 Temperature: 1.000000 Total energy: -1184.260086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.260086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.887933 (E_RNA) where: Base-Base interactions energy: -816.182 where: short stacking energy: -337.881 Base-Backbone interact. energy: -0.825 local terms energy: -367.880318 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 685 Temperature: 1.050000 Total energy: -1096.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.052039 (E_RNA) where: Base-Base interactions energy: -743.024 where: short stacking energy: -321.129 Base-Backbone interact. energy: 0.247 local terms energy: -354.274793 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -102.042 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 685 Temperature: 1.100000 Total energy: -994.536935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.536935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.930790 (E_RNA) where: Base-Base interactions energy: -660.190 where: short stacking energy: -292.314 Base-Backbone interact. energy: -0.549 local terms energy: -334.191884 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -85.221 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 685 Temperature: 1.150000 Total energy: -953.897685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.897685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.321442 (E_RNA) where: Base-Base interactions energy: -631.303 where: short stacking energy: -262.339 Base-Backbone interact. energy: -0.913 local terms energy: -322.106293 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 685 Temperature: 1.200000 Total energy: -853.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.450583 (E_RNA) where: Base-Base interactions energy: -568.458 where: short stacking energy: -244.528 Base-Backbone interact. energy: 0.108 local terms energy: -286.099991 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 685 Temperature: 1.250000 Total energy: -850.507793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.507793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.316082 (E_RNA) where: Base-Base interactions energy: -561.169 where: short stacking energy: -246.342 Base-Backbone interact. energy: -1.556 local terms energy: -288.591405 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 685 Temperature: 1.300000 Total energy: -801.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.536324 (E_RNA) where: Base-Base interactions energy: -509.838 where: short stacking energy: -230.761 Base-Backbone interact. energy: 0.845 local terms energy: -295.543164 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 685 Temperature: 1.350000 Total energy: -673.031789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.031789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.239086 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -188.728 Base-Backbone interact. energy: 0.130 local terms energy: -247.183035 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 686 Temperature: 0.900000 Total energy: -1236.188101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.188101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.600852 (E_RNA) where: Base-Base interactions energy: -849.021 where: short stacking energy: -373.694 Base-Backbone interact. energy: -0.022 local terms energy: -387.558216 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -56.766 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 686 Temperature: 0.950000 Total energy: -1220.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.757871 (E_RNA) where: Base-Base interactions energy: -842.103 where: short stacking energy: -348.898 Base-Backbone interact. energy: -0.023 local terms energy: -378.631738 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -114.279 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 686 Temperature: 1.000000 Total energy: -1132.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.070446 (E_RNA) where: Base-Base interactions energy: -786.139 where: short stacking energy: -329.400 Base-Backbone interact. energy: -0.433 local terms energy: -346.499048 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -96.371 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 686 Temperature: 1.050000 Total energy: -1066.791949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.356537 (E_RNA) where: Base-Base interactions energy: -743.039 where: short stacking energy: -307.942 Base-Backbone interact. energy: -0.552 local terms energy: -323.765720 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 686 Temperature: 1.100000 Total energy: -1011.658174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.658174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.613004 (E_RNA) where: Base-Base interactions energy: -683.985 where: short stacking energy: -325.381 Base-Backbone interact. energy: 0.322 local terms energy: -329.950153 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 686 Temperature: 1.150000 Total energy: -1003.684140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.684140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.146241 (E_RNA) where: Base-Base interactions energy: -690.609 where: short stacking energy: -293.004 Base-Backbone interact. energy: -1.790 local terms energy: -311.746851 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -89.661 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 686 Temperature: 1.200000 Total energy: -857.527890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.527890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.905025 (E_RNA) where: Base-Base interactions energy: -565.023 where: short stacking energy: -253.238 Base-Backbone interact. energy: 0.050 local terms energy: -293.931074 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 686 Temperature: 1.250000 Total energy: -820.595707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.595707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.831273 (E_RNA) where: Base-Base interactions energy: -543.079 where: short stacking energy: -246.155 Base-Backbone interact. energy: -0.537 local terms energy: -278.214737 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 686 Temperature: 1.300000 Total energy: -778.539821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.539821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.730503 (E_RNA) where: Base-Base interactions energy: -518.898 where: short stacking energy: -218.102 Base-Backbone interact. energy: -1.867 local terms energy: -257.964958 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 686 Temperature: 1.350000 Total energy: -662.054176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.054176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.242895 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -182.145 Base-Backbone interact. energy: 0.520 local terms energy: -237.700102 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 687 Temperature: 0.900000 Total energy: -1228.940097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.940097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.252197 (E_RNA) where: Base-Base interactions energy: -829.330 where: short stacking energy: -352.583 Base-Backbone interact. energy: -0.912 local terms energy: -399.010560 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -65.015 tors. eta vs tors. theta energy: -112.792 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 687 Temperature: 0.950000 Total energy: -1233.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.105064 (E_RNA) where: Base-Base interactions energy: -846.465 where: short stacking energy: -356.533 Base-Backbone interact. energy: 0.024 local terms energy: -387.664130 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -84.208 flat angles P-C4'-P energy: -56.630 tors. eta vs tors. theta energy: -114.770 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 687 Temperature: 1.000000 Total energy: -1169.717283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.717283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.007741 (E_RNA) where: Base-Base interactions energy: -820.696 where: short stacking energy: -329.367 Base-Backbone interact. energy: -1.342 local terms energy: -347.969242 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -93.861 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 687 Temperature: 1.050000 Total energy: -1068.628918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.918994 (E_RNA) where: Base-Base interactions energy: -722.746 where: short stacking energy: -325.194 Base-Backbone interact. energy: -1.311 local terms energy: -345.862255 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -93.756 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 687 Temperature: 1.100000 Total energy: -1028.163732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.163732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.862152 (E_RNA) where: Base-Base interactions energy: -707.243 where: short stacking energy: -292.203 Base-Backbone interact. energy: 1.778 local terms energy: -323.397364 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -84.786 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 687 Temperature: 1.150000 Total energy: -999.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.700557 (E_RNA) where: Base-Base interactions energy: -695.686 where: short stacking energy: -300.488 Base-Backbone interact. energy: -1.147 local terms energy: -302.867869 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 687 Temperature: 1.200000 Total energy: -839.292125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.292125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.968769 (E_RNA) where: Base-Base interactions energy: -544.687 where: short stacking energy: -241.365 Base-Backbone interact. energy: -1.754 local terms energy: -293.527110 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 687 Temperature: 1.250000 Total energy: -813.212885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.212885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.806131 (E_RNA) where: Base-Base interactions energy: -535.345 where: short stacking energy: -240.457 Base-Backbone interact. energy: -0.090 local terms energy: -278.371596 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 687 Temperature: 1.300000 Total energy: -808.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.581105 (E_RNA) where: Base-Base interactions energy: -555.141 where: short stacking energy: -221.792 Base-Backbone interact. energy: -1.378 local terms energy: -252.062050 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 687 Temperature: 1.350000 Total energy: -685.557615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.557615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.959744 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -181.984 Base-Backbone interact. energy: -1.626 local terms energy: -249.562240 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 688 Temperature: 0.900000 Total energy: -1213.786094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.786094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.961342 (E_RNA) where: Base-Base interactions energy: -839.046 where: short stacking energy: -356.777 Base-Backbone interact. energy: -0.190 local terms energy: -374.725256 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -111.927 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 688 Temperature: 0.950000 Total energy: -1230.269098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.269098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.507836 (E_RNA) where: Base-Base interactions energy: -840.731 where: short stacking energy: -350.753 Base-Backbone interact. energy: -1.906 local terms energy: -387.870882 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -79.009 flat angles C4'-P-C4' energy: -85.080 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -112.456 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 688 Temperature: 1.000000 Total energy: -1122.774009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.774009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.378631 (E_RNA) where: Base-Base interactions energy: -777.584 where: short stacking energy: -318.694 Base-Backbone interact. energy: -0.535 local terms energy: -345.259756 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -101.245 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 688 Temperature: 1.050000 Total energy: -1114.303511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.303511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.426880 (E_RNA) where: Base-Base interactions energy: -760.852 where: short stacking energy: -312.758 Base-Backbone interact. energy: -1.510 local terms energy: -353.064395 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -101.007 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 688 Temperature: 1.100000 Total energy: -1005.851983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.851983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.982297 (E_RNA) where: Base-Base interactions energy: -665.275 where: short stacking energy: -284.082 Base-Backbone interact. energy: -2.080 local terms energy: -340.626807 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -85.384 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 688 Temperature: 1.150000 Total energy: -974.346121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.346121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.813607 (E_RNA) where: Base-Base interactions energy: -648.565 where: short stacking energy: -289.564 Base-Backbone interact. energy: -0.681 local terms energy: -325.567064 where: bonds (distance) C4'-P energy: -69.069 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -81.356 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 688 Temperature: 1.200000 Total energy: -851.016103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.016103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.635892 (E_RNA) where: Base-Base interactions energy: -565.907 where: short stacking energy: -250.267 Base-Backbone interact. energy: 2.248 local terms energy: -287.976884 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 688 Temperature: 1.250000 Total energy: -816.849591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.849591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.879136 (E_RNA) where: Base-Base interactions energy: -537.549 where: short stacking energy: -217.647 Base-Backbone interact. energy: -1.976 local terms energy: -278.354108 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 688 Temperature: 1.300000 Total energy: -771.862402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.862402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.945796 (E_RNA) where: Base-Base interactions energy: -525.151 where: short stacking energy: -229.674 Base-Backbone interact. energy: -1.332 local terms energy: -246.463448 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 688 Temperature: 1.350000 Total energy: -670.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.020977 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -183.100 Base-Backbone interact. energy: -1.544 local terms energy: -246.055780 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 689 Temperature: 0.900000 Total energy: -1209.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.254666 (E_RNA) where: Base-Base interactions energy: -824.241 where: short stacking energy: -352.386 Base-Backbone interact. energy: -0.558 local terms energy: -385.455822 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -105.816 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 689 Temperature: 0.950000 Total energy: -1212.763007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.323601 (E_RNA) where: Base-Base interactions energy: -842.230 where: short stacking energy: -368.173 Base-Backbone interact. energy: -2.317 local terms energy: -368.775912 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -112.314 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 689 Temperature: 1.000000 Total energy: -1136.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.255043 (E_RNA) where: Base-Base interactions energy: -779.424 where: short stacking energy: -328.021 Base-Backbone interact. energy: 1.768 local terms energy: -358.599289 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -100.063 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 689 Temperature: 1.050000 Total energy: -1074.378838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.378838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.945553 (E_RNA) where: Base-Base interactions energy: -728.232 where: short stacking energy: -307.862 Base-Backbone interact. energy: -1.947 local terms energy: -345.766373 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 689 Temperature: 1.100000 Total energy: -1111.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.828630 (E_RNA) where: Base-Base interactions energy: -769.480 where: short stacking energy: -313.482 Base-Backbone interact. energy: -2.073 local terms energy: -340.275927 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -73.323 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -106.572 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 689 Temperature: 1.150000 Total energy: -989.495182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.495182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.793344 (E_RNA) where: Base-Base interactions energy: -667.889 where: short stacking energy: -297.308 Base-Backbone interact. energy: -0.738 local terms energy: -321.167096 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -84.817 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 689 Temperature: 1.200000 Total energy: -895.306676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.306676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.166508 (E_RNA) where: Base-Base interactions energy: -589.832 where: short stacking energy: -252.348 Base-Backbone interact. energy: -1.095 local terms energy: -306.239910 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 689 Temperature: 1.250000 Total energy: -840.696192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.696192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.330778 (E_RNA) where: Base-Base interactions energy: -570.193 where: short stacking energy: -233.177 Base-Backbone interact. energy: 0.188 local terms energy: -271.325650 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 689 Temperature: 1.300000 Total energy: -777.482178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.482178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.903710 (E_RNA) where: Base-Base interactions energy: -500.284 where: short stacking energy: -218.599 Base-Backbone interact. energy: 0.560 local terms energy: -282.179802 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 689 Temperature: 1.350000 Total energy: -668.582274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.582274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559404 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -181.156 Base-Backbone interact. energy: -2.183 local terms energy: -242.631833 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 690 Temperature: 0.900000 Total energy: -1254.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.594529 (E_RNA) where: Base-Base interactions energy: -856.663 where: short stacking energy: -368.578 Base-Backbone interact. energy: -0.414 local terms energy: -397.517949 where: bonds (distance) C4'-P energy: -79.105 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -109.838 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 690 Temperature: 0.950000 Total energy: -1204.409640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.409640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.988385 (E_RNA) where: Base-Base interactions energy: -823.457 where: short stacking energy: -350.542 Base-Backbone interact. energy: -0.152 local terms energy: -381.379398 where: bonds (distance) C4'-P energy: -72.308 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -112.597 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 690 Temperature: 1.000000 Total energy: -1085.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.897752 (E_RNA) where: Base-Base interactions energy: -742.385 where: short stacking energy: -304.539 Base-Backbone interact. energy: 0.777 local terms energy: -344.289198 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 690 Temperature: 1.050000 Total energy: -1082.874286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.874286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.474175 (E_RNA) where: Base-Base interactions energy: -747.188 where: short stacking energy: -308.344 Base-Backbone interact. energy: -2.023 local terms energy: -335.263007 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -92.161 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 690 Temperature: 1.100000 Total energy: -1064.630186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.630186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.445914 (E_RNA) where: Base-Base interactions energy: -736.653 where: short stacking energy: -304.640 Base-Backbone interact. energy: 0.273 local terms energy: -329.065511 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 690 Temperature: 1.150000 Total energy: -971.007512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.007512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.465497 (E_RNA) where: Base-Base interactions energy: -650.396 where: short stacking energy: -288.535 Base-Backbone interact. energy: -0.663 local terms energy: -320.406752 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 690 Temperature: 1.200000 Total energy: -878.876559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.876559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.288221 (E_RNA) where: Base-Base interactions energy: -586.120 where: short stacking energy: -237.242 Base-Backbone interact. energy: -0.409 local terms energy: -292.759542 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 690 Temperature: 1.250000 Total energy: -838.558223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.558223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.593771 (E_RNA) where: Base-Base interactions energy: -550.383 where: short stacking energy: -223.410 Base-Backbone interact. energy: -2.223 local terms energy: -286.987622 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 690 Temperature: 1.300000 Total energy: -821.087853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.845498 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -229.743 Base-Backbone interact. energy: -0.812 local terms energy: -256.222053 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 690 Temperature: 1.350000 Total energy: -639.862019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.862019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.207523 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.962 local terms energy: -246.861550 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 691 Temperature: 0.900000 Total energy: -1262.893240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.893240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.183750 (E_RNA) where: Base-Base interactions energy: -868.057 where: short stacking energy: -373.154 Base-Backbone interact. energy: -0.871 local terms energy: -394.255533 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -82.639 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 691 Temperature: 0.950000 Total energy: -1207.876052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.876052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.764306 (E_RNA) where: Base-Base interactions energy: -833.705 where: short stacking energy: -362.756 Base-Backbone interact. energy: -0.434 local terms energy: -374.625534 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -56.449 tors. eta vs tors. theta energy: -114.280 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 691 Temperature: 1.000000 Total energy: -1098.390103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.390103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.640079 (E_RNA) where: Base-Base interactions energy: -747.764 where: short stacking energy: -328.097 Base-Backbone interact. energy: 1.336 local terms energy: -352.212713 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -109.553 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 691 Temperature: 1.050000 Total energy: -1080.009862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.009862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.595936 (E_RNA) where: Base-Base interactions energy: -738.120 where: short stacking energy: -326.652 Base-Backbone interact. energy: -0.111 local terms energy: -342.365224 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -73.083 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 691 Temperature: 1.100000 Total energy: -994.470792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.470792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.311328 (E_RNA) where: Base-Base interactions energy: -655.827 where: short stacking energy: -291.123 Base-Backbone interact. energy: -1.063 local terms energy: -338.421155 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 691 Temperature: 1.150000 Total energy: -891.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.682913 (E_RNA) where: Base-Base interactions energy: -576.796 where: short stacking energy: -256.458 Base-Backbone interact. energy: 1.115 local terms energy: -316.002107 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 691 Temperature: 1.200000 Total energy: -937.578847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.578847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.278821 (E_RNA) where: Base-Base interactions energy: -640.430 where: short stacking energy: -264.094 Base-Backbone interact. energy: 1.514 local terms energy: -300.362974 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 691 Temperature: 1.250000 Total energy: -806.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.705753 (E_RNA) where: Base-Base interactions energy: -544.870 where: short stacking energy: -229.792 Base-Backbone interact. energy: 1.601 local terms energy: -265.436549 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 691 Temperature: 1.300000 Total energy: -767.723585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.723585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028956 (E_RNA) where: Base-Base interactions energy: -497.996 where: short stacking energy: -201.878 Base-Backbone interact. energy: -2.776 local terms energy: -267.256677 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 691 Temperature: 1.350000 Total energy: -668.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.669859 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.716 local terms energy: -233.803177 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 692 Temperature: 0.900000 Total energy: -1245.046932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.046932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.418658 (E_RNA) where: Base-Base interactions energy: -869.835 where: short stacking energy: -355.593 Base-Backbone interact. energy: -1.117 local terms energy: -375.466655 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -113.553 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 692 Temperature: 0.950000 Total energy: -1216.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.753066 (E_RNA) where: Base-Base interactions energy: -839.528 where: short stacking energy: -357.721 Base-Backbone interact. energy: -0.572 local terms energy: -377.653838 where: bonds (distance) C4'-P energy: -68.724 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -76.931 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -109.758 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 692 Temperature: 1.000000 Total energy: -1111.526149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.709880 (E_RNA) where: Base-Base interactions energy: -759.345 where: short stacking energy: -319.276 Base-Backbone interact. energy: -1.783 local terms energy: -350.582448 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -94.068 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 692 Temperature: 1.050000 Total energy: -1074.714791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.714791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.742490 (E_RNA) where: Base-Base interactions energy: -718.083 where: short stacking energy: -317.810 Base-Backbone interact. energy: -1.000 local terms energy: -356.660136 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -97.881 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 692 Temperature: 1.100000 Total energy: -917.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.970194 (E_RNA) where: Base-Base interactions energy: -604.989 where: short stacking energy: -275.694 Base-Backbone interact. energy: -0.244 local terms energy: -312.737883 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 692 Temperature: 1.150000 Total energy: -980.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.912302 (E_RNA) where: Base-Base interactions energy: -661.526 where: short stacking energy: -283.194 Base-Backbone interact. energy: 0.093 local terms energy: -319.479331 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 692 Temperature: 1.200000 Total energy: -940.894565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.894565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.460686 (E_RNA) where: Base-Base interactions energy: -623.629 where: short stacking energy: -274.340 Base-Backbone interact. energy: -0.474 local terms energy: -318.357800 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 692 Temperature: 1.250000 Total energy: -819.785409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.785409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.662449 (E_RNA) where: Base-Base interactions energy: -532.049 where: short stacking energy: -240.693 Base-Backbone interact. energy: -1.899 local terms energy: -286.714345 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 692 Temperature: 1.300000 Total energy: -701.908975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.908975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.417309 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -219.444 Base-Backbone interact. energy: 3.796 local terms energy: -250.465480 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 692 Temperature: 1.350000 Total energy: -758.516715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.516715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.705564 (E_RNA) where: Base-Base interactions energy: -489.944 where: short stacking energy: -197.351 Base-Backbone interact. energy: -0.714 local terms energy: -269.048198 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 693 Temperature: 0.900000 Total energy: -1250.477367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.477367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.097551 (E_RNA) where: Base-Base interactions energy: -852.170 where: short stacking energy: -340.566 Base-Backbone interact. energy: -0.771 local terms energy: -398.156150 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -79.405 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -117.238 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 693 Temperature: 0.950000 Total energy: -1202.903049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.903049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.018899 (E_RNA) where: Base-Base interactions energy: -830.738 where: short stacking energy: -340.919 Base-Backbone interact. energy: -0.345 local terms energy: -372.935681 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -108.699 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 693 Temperature: 1.000000 Total energy: -1126.387169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.387169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.553684 (E_RNA) where: Base-Base interactions energy: -788.111 where: short stacking energy: -311.123 Base-Backbone interact. energy: -0.985 local terms energy: -337.457605 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 693 Temperature: 1.050000 Total energy: -1055.110696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.110696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.303443 (E_RNA) where: Base-Base interactions energy: -711.821 where: short stacking energy: -321.128 Base-Backbone interact. energy: -1.100 local terms energy: -345.382519 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 693 Temperature: 1.100000 Total energy: -981.758185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.758185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.280921 (E_RNA) where: Base-Base interactions energy: -650.843 where: short stacking energy: -275.491 Base-Backbone interact. energy: -0.230 local terms energy: -331.208419 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 693 Temperature: 1.150000 Total energy: -952.370194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.370194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.964029 (E_RNA) where: Base-Base interactions energy: -655.326 where: short stacking energy: -289.956 Base-Backbone interact. energy: -1.494 local terms energy: -296.143232 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 693 Temperature: 1.200000 Total energy: -970.246734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.246734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.822092 (E_RNA) where: Base-Base interactions energy: -659.323 where: short stacking energy: -289.941 Base-Backbone interact. energy: -0.224 local terms energy: -311.275162 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -64.789 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 693 Temperature: 1.250000 Total energy: -787.381140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.381140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.640824 (E_RNA) where: Base-Base interactions energy: -510.905 where: short stacking energy: -232.884 Base-Backbone interact. energy: 6.032 local terms energy: -283.767311 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 693 Temperature: 1.300000 Total energy: -788.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.989370 (E_RNA) where: Base-Base interactions energy: -516.348 where: short stacking energy: -214.934 Base-Backbone interact. energy: 1.702 local terms energy: -274.342552 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 693 Temperature: 1.350000 Total energy: -750.538956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.538956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.754724 (E_RNA) where: Base-Base interactions energy: -487.486 where: short stacking energy: -211.240 Base-Backbone interact. energy: 3.826 local terms energy: -268.094232 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 694 Temperature: 0.900000 Total energy: -1251.609362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.609362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.592922 (E_RNA) where: Base-Base interactions energy: -852.303 where: short stacking energy: -366.673 Base-Backbone interact. energy: -0.581 local terms energy: -399.709551 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -113.597 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 694 Temperature: 0.950000 Total energy: -1206.719411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.719411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.112587 (E_RNA) where: Base-Base interactions energy: -842.558 where: short stacking energy: -360.176 Base-Backbone interact. energy: -1.177 local terms energy: -363.378198 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -108.420 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 694 Temperature: 1.000000 Total energy: -1122.577419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.577419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.185250 (E_RNA) where: Base-Base interactions energy: -762.109 where: short stacking energy: -327.961 Base-Backbone interact. energy: -1.374 local terms energy: -359.702398 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -102.161 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 694 Temperature: 1.050000 Total energy: -1090.617685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.617685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.259684 (E_RNA) where: Base-Base interactions energy: -748.145 where: short stacking energy: -310.227 Base-Backbone interact. energy: -0.757 local terms energy: -342.357785 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -95.705 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 694 Temperature: 1.100000 Total energy: -999.576026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.576026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.223370 (E_RNA) where: Base-Base interactions energy: -680.531 where: short stacking energy: -293.127 Base-Backbone interact. energy: -1.549 local terms energy: -318.143381 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 694 Temperature: 1.150000 Total energy: -954.126432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.126432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.217613 (E_RNA) where: Base-Base interactions energy: -628.478 where: short stacking energy: -262.556 Base-Backbone interact. energy: -0.469 local terms energy: -326.271283 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -76.315 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 694 Temperature: 1.200000 Total energy: -921.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.172251 (E_RNA) where: Base-Base interactions energy: -606.582 where: short stacking energy: -274.495 Base-Backbone interact. energy: -0.695 local terms energy: -314.894672 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 694 Temperature: 1.250000 Total energy: -715.508773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.508773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.017398 (E_RNA) where: Base-Base interactions energy: -464.592 where: short stacking energy: -207.234 Base-Backbone interact. energy: 0.937 local terms energy: -252.362363 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 694 Temperature: 1.300000 Total energy: -779.312456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.173628 (E_RNA) where: Base-Base interactions energy: -521.183 where: short stacking energy: -218.601 Base-Backbone interact. energy: 1.811 local terms energy: -260.800903 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 694 Temperature: 1.350000 Total energy: -754.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.124852 (E_RNA) where: Base-Base interactions energy: -520.149 where: short stacking energy: -213.701 Base-Backbone interact. energy: 0.313 local terms energy: -237.288726 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 695 Temperature: 0.900000 Total energy: -1257.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.504568 (E_RNA) where: Base-Base interactions energy: -865.978 where: short stacking energy: -369.441 Base-Backbone interact. energy: -1.259 local terms energy: -391.267233 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -77.555 flat angles P-C4'-P energy: -59.687 tors. eta vs tors. theta energy: -114.190 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 695 Temperature: 0.950000 Total energy: -1223.858259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.858259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.319801 (E_RNA) where: Base-Base interactions energy: -835.841 where: short stacking energy: -351.124 Base-Backbone interact. energy: -0.138 local terms energy: -388.341637 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 695 Temperature: 1.000000 Total energy: -1125.178051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.178051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.501730 (E_RNA) where: Base-Base interactions energy: -787.236 where: short stacking energy: -321.859 Base-Backbone interact. energy: -1.542 local terms energy: -336.723260 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 695 Temperature: 1.050000 Total energy: -1063.868924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.150006 (E_RNA) where: Base-Base interactions energy: -707.577 where: short stacking energy: -319.605 Base-Backbone interact. energy: -1.281 local terms energy: -355.291915 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -92.588 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 695 Temperature: 1.100000 Total energy: -1044.840872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.661089 (E_RNA) where: Base-Base interactions energy: -710.417 where: short stacking energy: -304.376 Base-Backbone interact. energy: -0.419 local terms energy: -335.824788 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 695 Temperature: 1.150000 Total energy: -970.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.595579 (E_RNA) where: Base-Base interactions energy: -656.545 where: short stacking energy: -307.074 Base-Backbone interact. energy: -0.609 local terms energy: -314.442206 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -81.500 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 695 Temperature: 1.200000 Total energy: -965.943345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.943345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.360244 (E_RNA) where: Base-Base interactions energy: -648.555 where: short stacking energy: -276.890 Base-Backbone interact. energy: 0.972 local terms energy: -318.776735 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 695 Temperature: 1.250000 Total energy: -835.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.457290 (E_RNA) where: Base-Base interactions energy: -569.980 where: short stacking energy: -237.479 Base-Backbone interact. energy: -0.670 local terms energy: -265.808119 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 695 Temperature: 1.300000 Total energy: -736.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.546772 (E_RNA) where: Base-Base interactions energy: -488.306 where: short stacking energy: -200.274 Base-Backbone interact. energy: 2.311 local terms energy: -250.552349 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 695 Temperature: 1.350000 Total energy: -746.688157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.688157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.576634 (E_RNA) where: Base-Base interactions energy: -494.087 where: short stacking energy: -223.068 Base-Backbone interact. energy: -1.478 local terms energy: -255.012068 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 696 Temperature: 0.900000 Total energy: -1215.488054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.488054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.927344 (E_RNA) where: Base-Base interactions energy: -827.731 where: short stacking energy: -369.209 Base-Backbone interact. energy: -1.184 local terms energy: -387.012276 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -113.418 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 696 Temperature: 0.950000 Total energy: -1227.386709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.386709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.076901 (E_RNA) where: Base-Base interactions energy: -828.780 where: short stacking energy: -354.090 Base-Backbone interact. energy: -3.175 local terms energy: -396.121238 where: bonds (distance) C4'-P energy: -65.575 bonds (distance) P-C4' energy: -78.979 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 696 Temperature: 1.000000 Total energy: -1087.602186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.954800 (E_RNA) where: Base-Base interactions energy: -726.167 where: short stacking energy: -299.667 Base-Backbone interact. energy: -0.196 local terms energy: -361.592316 where: bonds (distance) C4'-P energy: -69.047 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -90.827 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 696 Temperature: 1.050000 Total energy: -1091.559611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.559611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.001409 (E_RNA) where: Base-Base interactions energy: -752.165 where: short stacking energy: -323.764 Base-Backbone interact. energy: -0.863 local terms energy: -338.974123 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -96.099 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 696 Temperature: 1.100000 Total energy: -1018.944695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.944695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.619460 (E_RNA) where: Base-Base interactions energy: -692.483 where: short stacking energy: -287.982 Base-Backbone interact. energy: -0.118 local terms energy: -327.018713 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 696 Temperature: 1.150000 Total energy: -940.265745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.265745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.624200 (E_RNA) where: Base-Base interactions energy: -632.936 where: short stacking energy: -288.069 Base-Backbone interact. energy: -2.113 local terms energy: -305.574244 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 696 Temperature: 1.200000 Total energy: -961.934846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.934846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.124870 (E_RNA) where: Base-Base interactions energy: -644.196 where: short stacking energy: -272.177 Base-Backbone interact. energy: -0.625 local terms energy: -317.303833 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 696 Temperature: 1.250000 Total energy: -794.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.444823 (E_RNA) where: Base-Base interactions energy: -541.252 where: short stacking energy: -231.926 Base-Backbone interact. energy: 2.197 local terms energy: -257.390477 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 696 Temperature: 1.300000 Total energy: -743.968455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.968455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.797314 (E_RNA) where: Base-Base interactions energy: -476.687 where: short stacking energy: -219.808 Base-Backbone interact. energy: 0.328 local terms energy: -268.438083 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 696 Temperature: 1.350000 Total energy: -732.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.600412 (E_RNA) where: Base-Base interactions energy: -497.543 where: short stacking energy: -216.806 Base-Backbone interact. energy: 1.021 local terms energy: -237.078949 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 697 Temperature: 0.900000 Total energy: -1228.536171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.536171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.813965 (E_RNA) where: Base-Base interactions energy: -829.808 where: short stacking energy: -363.674 Base-Backbone interact. energy: -0.316 local terms energy: -398.689343 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -87.074 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -116.386 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 697 Temperature: 0.950000 Total energy: -1224.868086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.868086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.418356 (E_RNA) where: Base-Base interactions energy: -818.069 where: short stacking energy: -355.796 Base-Backbone interact. energy: -3.017 local terms energy: -404.332554 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -88.347 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -115.349 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 697 Temperature: 1.000000 Total energy: -1090.617930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.617930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.859184 (E_RNA) where: Base-Base interactions energy: -742.949 where: short stacking energy: -324.931 Base-Backbone interact. energy: -1.740 local terms energy: -346.169976 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -96.328 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 697 Temperature: 1.050000 Total energy: -1079.060300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.060300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.403066 (E_RNA) where: Base-Base interactions energy: -738.301 where: short stacking energy: -323.882 Base-Backbone interact. energy: 1.601 local terms energy: -342.702709 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 697 Temperature: 1.100000 Total energy: -1060.199513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.273492 (E_RNA) where: Base-Base interactions energy: -707.081 where: short stacking energy: -306.286 Base-Backbone interact. energy: -1.259 local terms energy: -353.933398 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 697 Temperature: 1.150000 Total energy: -988.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.507830 (E_RNA) where: Base-Base interactions energy: -664.470 where: short stacking energy: -309.878 Base-Backbone interact. energy: -0.089 local terms energy: -324.948679 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 697 Temperature: 1.200000 Total energy: -912.959281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.959281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.818206 (E_RNA) where: Base-Base interactions energy: -631.695 where: short stacking energy: -274.583 Base-Backbone interact. energy: -2.243 local terms energy: -279.879847 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 697 Temperature: 1.250000 Total energy: -830.454694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.454694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.228543 (E_RNA) where: Base-Base interactions energy: -550.971 where: short stacking energy: -223.675 Base-Backbone interact. energy: 5.208 local terms energy: -285.465680 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 697 Temperature: 1.300000 Total energy: -782.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.319860 (E_RNA) where: Base-Base interactions energy: -526.975 where: short stacking energy: -215.104 Base-Backbone interact. energy: 0.627 local terms energy: -257.972136 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 697 Temperature: 1.350000 Total energy: -739.588780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.627997 (E_RNA) where: Base-Base interactions energy: -497.594 where: short stacking energy: -226.054 Base-Backbone interact. energy: 0.989 local terms energy: -244.022662 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 698 Temperature: 0.900000 Total energy: -1250.542948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.542948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.040327 (E_RNA) where: Base-Base interactions energy: -859.334 where: short stacking energy: -363.609 Base-Backbone interact. energy: -1.515 local terms energy: -390.191861 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -117.457 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 698 Temperature: 0.950000 Total energy: -1203.131423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.131423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.720854 (E_RNA) where: Base-Base interactions energy: -820.636 where: short stacking energy: -355.137 Base-Backbone interact. energy: -2.557 local terms energy: -380.528073 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -66.006 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -110.759 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 698 Temperature: 1.000000 Total energy: -1104.899642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.899642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.403649 (E_RNA) where: Base-Base interactions energy: -738.831 where: short stacking energy: -327.133 Base-Backbone interact. energy: -1.046 local terms energy: -365.526064 where: bonds (distance) C4'-P energy: -63.809 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -101.801 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 698 Temperature: 1.050000 Total energy: -1064.413689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.413689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.770417 (E_RNA) where: Base-Base interactions energy: -725.386 where: short stacking energy: -310.810 Base-Backbone interact. energy: -1.049 local terms energy: -338.335725 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 698 Temperature: 1.100000 Total energy: -1057.763747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.763747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.371481 (E_RNA) where: Base-Base interactions energy: -713.247 where: short stacking energy: -297.199 Base-Backbone interact. energy: -0.787 local terms energy: -344.337511 where: bonds (distance) C4'-P energy: -64.549 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -97.886 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 698 Temperature: 1.150000 Total energy: -1002.085552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.085552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.965247 (E_RNA) where: Base-Base interactions energy: -675.639 where: short stacking energy: -306.917 Base-Backbone interact. energy: -1.266 local terms energy: -326.060172 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 698 Temperature: 1.200000 Total energy: -918.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.798769 (E_RNA) where: Base-Base interactions energy: -624.825 where: short stacking energy: -271.463 Base-Backbone interact. energy: 2.526 local terms energy: -296.499515 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -82.898 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 698 Temperature: 1.250000 Total energy: -814.879368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.879368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.033535 (E_RNA) where: Base-Base interactions energy: -521.079 where: short stacking energy: -224.800 Base-Backbone interact. energy: 0.487 local terms energy: -295.441049 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 698 Temperature: 1.300000 Total energy: -771.725784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.725784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.368060 (E_RNA) where: Base-Base interactions energy: -508.285 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.744 local terms energy: -264.338645 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 698 Temperature: 1.350000 Total energy: -766.490512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.490512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.690868 (E_RNA) where: Base-Base interactions energy: -516.368 where: short stacking energy: -221.841 Base-Backbone interact. energy: 3.868 local terms energy: -257.191193 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 699 Temperature: 0.900000 Total energy: -1232.753178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.753178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.036319 (E_RNA) where: Base-Base interactions energy: -850.480 where: short stacking energy: -368.331 Base-Backbone interact. energy: -1.475 local terms energy: -381.081573 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -120.987 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 699 Temperature: 0.950000 Total energy: -1215.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.320790 (E_RNA) where: Base-Base interactions energy: -838.745 where: short stacking energy: -351.512 Base-Backbone interact. energy: 2.409 local terms energy: -378.985490 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -83.145 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -113.121 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 699 Temperature: 1.000000 Total energy: -1116.646452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.646452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.031243 (E_RNA) where: Base-Base interactions energy: -770.201 where: short stacking energy: -338.959 Base-Backbone interact. energy: -0.297 local terms energy: -346.533501 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -98.231 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 699 Temperature: 1.050000 Total energy: -1058.228618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.876354 (E_RNA) where: Base-Base interactions energy: -698.731 where: short stacking energy: -302.581 Base-Backbone interact. energy: -0.492 local terms energy: -359.652446 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -56.804 tors. eta vs tors. theta energy: -97.460 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 699 Temperature: 1.100000 Total energy: -1021.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.861554 (E_RNA) where: Base-Base interactions energy: -700.753 where: short stacking energy: -305.989 Base-Backbone interact. energy: -0.652 local terms energy: -321.455661 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -91.199 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 699 Temperature: 1.150000 Total energy: -962.104315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.104315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.892646 (E_RNA) where: Base-Base interactions energy: -646.697 where: short stacking energy: -275.713 Base-Backbone interact. energy: -1.257 local terms energy: -314.937862 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -80.421 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 699 Temperature: 1.200000 Total energy: -930.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.473248 (E_RNA) where: Base-Base interactions energy: -612.709 where: short stacking energy: -276.510 Base-Backbone interact. energy: -0.754 local terms energy: -318.010690 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 699 Temperature: 1.250000 Total energy: -810.018560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.018560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240467 (E_RNA) where: Base-Base interactions energy: -543.612 where: short stacking energy: -241.089 Base-Backbone interact. energy: -1.511 local terms energy: -268.117406 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 699 Temperature: 1.300000 Total energy: -723.280861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.280861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.086381 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -207.971 Base-Backbone interact. energy: 0.801 local terms energy: -238.191794 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 699 Temperature: 1.350000 Total energy: -692.989251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.989251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.965257 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -202.654 Base-Backbone interact. energy: -3.567 local terms energy: -232.149417 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 700 Temperature: 0.900000 Total energy: -1240.811393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.811393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.941339 (E_RNA) where: Base-Base interactions energy: -842.738 where: short stacking energy: -354.668 Base-Backbone interact. energy: -2.213 local terms energy: -395.990692 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -74.308 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -114.678 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 700 Temperature: 0.950000 Total energy: -1213.824182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.824182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.163733 (E_RNA) where: Base-Base interactions energy: -832.114 where: short stacking energy: -354.142 Base-Backbone interact. energy: -0.812 local terms energy: -381.237614 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -58.227 tors. eta vs tors. theta energy: -112.598 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 700 Temperature: 1.000000 Total energy: -1108.558151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.558151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.344086 (E_RNA) where: Base-Base interactions energy: -759.870 where: short stacking energy: -330.959 Base-Backbone interact. energy: -1.908 local terms energy: -347.565409 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 700 Temperature: 1.050000 Total energy: -1031.655374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.655374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.325001 (E_RNA) where: Base-Base interactions energy: -680.778 where: short stacking energy: -308.069 Base-Backbone interact. energy: 1.457 local terms energy: -353.004455 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -78.881 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 700 Temperature: 1.100000 Total energy: -1037.245242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.245242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.599033 (E_RNA) where: Base-Base interactions energy: -706.432 where: short stacking energy: -290.299 Base-Backbone interact. energy: -2.039 local terms energy: -329.128614 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -97.529 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 700 Temperature: 1.150000 Total energy: -946.083506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.083506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.244315 (E_RNA) where: Base-Base interactions energy: -643.003 where: short stacking energy: -281.879 Base-Backbone interact. energy: -2.140 local terms energy: -302.101255 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -65.565 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 700 Temperature: 1.200000 Total energy: -935.072822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.080992 (E_RNA) where: Base-Base interactions energy: -638.044 where: short stacking energy: -272.659 Base-Backbone interact. energy: 0.685 local terms energy: -298.722070 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 700 Temperature: 1.250000 Total energy: -803.273490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.273490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.030639 (E_RNA) where: Base-Base interactions energy: -541.801 where: short stacking energy: -211.088 Base-Backbone interact. energy: -0.546 local terms energy: -261.683669 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 700 Temperature: 1.300000 Total energy: -695.979902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.979902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.463778 (E_RNA) where: Base-Base interactions energy: -477.528 where: short stacking energy: -208.076 Base-Backbone interact. energy: -1.045 local terms energy: -218.890211 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 700 Temperature: 1.350000 Total energy: -680.403339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.354535 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -209.723 Base-Backbone interact. energy: 0.854 local terms energy: -236.525444 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 701 Temperature: 0.900000 Total energy: -1240.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.788591 (E_RNA) where: Base-Base interactions energy: -848.975 where: short stacking energy: -365.516 Base-Backbone interact. energy: 0.078 local terms energy: -391.891722 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -66.189 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -116.756 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 701 Temperature: 0.950000 Total energy: -1194.007753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.007753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.081428 (E_RNA) where: Base-Base interactions energy: -819.022 where: short stacking energy: -352.355 Base-Backbone interact. energy: -1.159 local terms energy: -374.900167 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -112.510 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 701 Temperature: 1.000000 Total energy: -1108.858655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.858655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.592105 (E_RNA) where: Base-Base interactions energy: -751.339 where: short stacking energy: -327.766 Base-Backbone interact. energy: -1.915 local terms energy: -356.337848 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -105.057 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 701 Temperature: 1.050000 Total energy: -1060.002733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.002733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.380371 (E_RNA) where: Base-Base interactions energy: -694.353 where: short stacking energy: -307.791 Base-Backbone interact. energy: -0.819 local terms energy: -365.208815 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 701 Temperature: 1.100000 Total energy: -989.228018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.228018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.599805 (E_RNA) where: Base-Base interactions energy: -682.788 where: short stacking energy: -295.015 Base-Backbone interact. energy: 1.444 local terms energy: -308.255483 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 701 Temperature: 1.150000 Total energy: -946.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.043500 (E_RNA) where: Base-Base interactions energy: -606.027 where: short stacking energy: -273.396 Base-Backbone interact. energy: -1.624 local terms energy: -339.392817 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -75.749 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 701 Temperature: 1.200000 Total energy: -904.233126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.233126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.725402 (E_RNA) where: Base-Base interactions energy: -604.890 where: short stacking energy: -259.468 Base-Backbone interact. energy: -0.983 local terms energy: -298.852388 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 701 Temperature: 1.250000 Total energy: -804.809787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.809787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.046643 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.701 local terms energy: -280.931046 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 701 Temperature: 1.300000 Total energy: -720.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.842767 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -203.742 Base-Backbone interact. energy: -0.798 local terms energy: -277.977742 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 701 Temperature: 1.350000 Total energy: -700.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.574949 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -190.180 Base-Backbone interact. energy: 0.565 local terms energy: -261.031949 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 702 Temperature: 0.900000 Total energy: -1236.287660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.287660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.867232 (E_RNA) where: Base-Base interactions energy: -842.942 where: short stacking energy: -362.910 Base-Backbone interact. energy: -0.758 local terms energy: -393.166741 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -119.578 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 702 Temperature: 0.950000 Total energy: -1191.408602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.408602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.055673 (E_RNA) where: Base-Base interactions energy: -816.802 where: short stacking energy: -332.199 Base-Backbone interact. energy: -0.810 local terms energy: -375.444069 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 702 Temperature: 1.000000 Total energy: -1082.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.372066 (E_RNA) where: Base-Base interactions energy: -747.533 where: short stacking energy: -313.556 Base-Backbone interact. energy: -1.113 local terms energy: -334.725323 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -95.862 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 702 Temperature: 1.050000 Total energy: -1063.643079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.643079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.932894 (E_RNA) where: Base-Base interactions energy: -734.359 where: short stacking energy: -312.263 Base-Backbone interact. energy: 0.454 local terms energy: -331.027344 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -92.220 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 702 Temperature: 1.100000 Total energy: -1023.272980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.272980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.860083 (E_RNA) where: Base-Base interactions energy: -674.922 where: short stacking energy: -312.012 Base-Backbone interact. energy: -0.478 local terms energy: -349.459933 where: bonds (distance) C4'-P energy: -69.761 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 702 Temperature: 1.150000 Total energy: -968.668756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.668756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.912580 (E_RNA) where: Base-Base interactions energy: -657.918 where: short stacking energy: -282.637 Base-Backbone interact. energy: -0.477 local terms energy: -310.517918 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -83.259 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 702 Temperature: 1.200000 Total energy: -874.667872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.667872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.539352 (E_RNA) where: Base-Base interactions energy: -579.174 where: short stacking energy: -245.078 Base-Backbone interact. energy: -0.710 local terms energy: -295.654718 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 702 Temperature: 1.250000 Total energy: -807.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.644917 (E_RNA) where: Base-Base interactions energy: -525.921 where: short stacking energy: -218.333 Base-Backbone interact. energy: -0.301 local terms energy: -282.422531 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 702 Temperature: 1.300000 Total energy: -718.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484577 (E_RNA) where: Base-Base interactions energy: -465.784 where: short stacking energy: -200.825 Base-Backbone interact. energy: -1.064 local terms energy: -253.636771 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 702 Temperature: 1.350000 Total energy: -671.222527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.222527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.652021 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -195.621 Base-Backbone interact. energy: 4.673 local terms energy: -246.669894 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 703 Temperature: 0.900000 Total energy: -1243.450341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.450341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.893788 (E_RNA) where: Base-Base interactions energy: -854.640 where: short stacking energy: -378.804 Base-Backbone interact. energy: -1.200 local terms energy: -388.053897 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -121.710 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 703 Temperature: 0.950000 Total energy: -1207.188378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.188378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.205188 (E_RNA) where: Base-Base interactions energy: -831.867 where: short stacking energy: -341.462 Base-Backbone interact. energy: -2.673 local terms energy: -373.664978 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -79.980 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -106.492 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 703 Temperature: 1.000000 Total energy: -1120.052435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.052435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.713699 (E_RNA) where: Base-Base interactions energy: -754.866 where: short stacking energy: -313.759 Base-Backbone interact. energy: -0.006 local terms energy: -365.841585 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 703 Temperature: 1.050000 Total energy: -1044.211187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.211187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.687664 (E_RNA) where: Base-Base interactions energy: -683.409 where: short stacking energy: -297.716 Base-Backbone interact. energy: -0.920 local terms energy: -360.358740 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -83.043 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 703 Temperature: 1.100000 Total energy: -1010.382479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.382479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.959168 (E_RNA) where: Base-Base interactions energy: -681.760 where: short stacking energy: -301.460 Base-Backbone interact. energy: -2.419 local terms energy: -326.780109 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 703 Temperature: 1.150000 Total energy: -983.840419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.840419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.027093 (E_RNA) where: Base-Base interactions energy: -649.802 where: short stacking energy: -288.752 Base-Backbone interact. energy: 0.045 local terms energy: -335.270421 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -95.877 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 703 Temperature: 1.200000 Total energy: -828.969525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.969525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.340000 (E_RNA) where: Base-Base interactions energy: -550.655 where: short stacking energy: -243.548 Base-Backbone interact. energy: 5.602 local terms energy: -288.286781 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 703 Temperature: 1.250000 Total energy: -823.353825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.353825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.704064 (E_RNA) where: Base-Base interactions energy: -553.323 where: short stacking energy: -257.627 Base-Backbone interact. energy: 0.657 local terms energy: -272.037983 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 703 Temperature: 1.300000 Total energy: -690.635139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.439814 (E_RNA) where: Base-Base interactions energy: -455.948 where: short stacking energy: -201.674 Base-Backbone interact. energy: -1.402 local terms energy: -234.089966 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 703 Temperature: 1.350000 Total energy: -655.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.396912 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -168.585 Base-Backbone interact. energy: -1.045 local terms energy: -232.506623 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 704 Temperature: 0.900000 Total energy: -1237.767305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.767305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.661681 (E_RNA) where: Base-Base interactions energy: -845.494 where: short stacking energy: -360.935 Base-Backbone interact. energy: -1.110 local terms energy: -392.058303 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -75.297 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -109.186 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 704 Temperature: 0.950000 Total energy: -1214.459098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.459098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.213596 (E_RNA) where: Base-Base interactions energy: -827.096 where: short stacking energy: -342.740 Base-Backbone interact. energy: -1.181 local terms energy: -386.936344 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -106.185 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 704 Temperature: 1.000000 Total energy: -1125.632792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.632792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.051041 (E_RNA) where: Base-Base interactions energy: -776.399 where: short stacking energy: -333.323 Base-Backbone interact. energy: -1.647 local terms energy: -349.004928 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -98.610 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 704 Temperature: 1.050000 Total energy: -1049.665036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.665036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.942128 (E_RNA) where: Base-Base interactions energy: -703.960 where: short stacking energy: -329.689 Base-Backbone interact. energy: -0.367 local terms energy: -346.615023 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 704 Temperature: 1.100000 Total energy: -1023.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.955397 (E_RNA) where: Base-Base interactions energy: -678.338 where: short stacking energy: -292.185 Base-Backbone interact. energy: -0.724 local terms energy: -345.893038 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -92.951 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 704 Temperature: 1.150000 Total energy: -1000.130176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.130176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.580272 (E_RNA) where: Base-Base interactions energy: -685.575 where: short stacking energy: -294.008 Base-Backbone interact. energy: -0.603 local terms energy: -314.402932 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 704 Temperature: 1.200000 Total energy: -844.908767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.908767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.834885 (E_RNA) where: Base-Base interactions energy: -565.959 where: short stacking energy: -257.156 Base-Backbone interact. energy: -0.836 local terms energy: -279.039371 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 704 Temperature: 1.250000 Total energy: -802.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.499244 (E_RNA) where: Base-Base interactions energy: -554.616 where: short stacking energy: -241.202 Base-Backbone interact. energy: -0.404 local terms energy: -248.479615 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 704 Temperature: 1.300000 Total energy: -686.325638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.269290 (E_RNA) where: Base-Base interactions energy: -454.149 where: short stacking energy: -202.397 Base-Backbone interact. energy: -0.181 local terms energy: -232.939551 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 704 Temperature: 1.350000 Total energy: -669.361402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.361402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.134913 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -183.526 Base-Backbone interact. energy: -1.584 local terms energy: -243.922151 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 705 Temperature: 0.900000 Total energy: -1245.052691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.052691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.820225 (E_RNA) where: Base-Base interactions energy: -871.469 where: short stacking energy: -371.068 Base-Backbone interact. energy: -0.773 local terms energy: -373.578374 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -113.165 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 705 Temperature: 0.950000 Total energy: -1213.018986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.018986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.391760 (E_RNA) where: Base-Base interactions energy: -835.750 where: short stacking energy: -363.305 Base-Backbone interact. energy: -0.905 local terms energy: -377.737115 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -117.795 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 705 Temperature: 1.000000 Total energy: -1122.310330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.310330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.723776 (E_RNA) where: Base-Base interactions energy: -746.460 where: short stacking energy: -331.475 Base-Backbone interact. energy: -0.946 local terms energy: -375.317615 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -104.702 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 705 Temperature: 1.050000 Total energy: -1043.191704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.191704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.332508 (E_RNA) where: Base-Base interactions energy: -691.818 where: short stacking energy: -300.221 Base-Backbone interact. energy: -0.119 local terms energy: -352.396275 where: bonds (distance) C4'-P energy: -70.556 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -80.190 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 705 Temperature: 1.100000 Total energy: -1030.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.672113 (E_RNA) where: Base-Base interactions energy: -698.654 where: short stacking energy: -310.502 Base-Backbone interact. energy: 1.082 local terms energy: -334.100343 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 705 Temperature: 1.150000 Total energy: -1000.607149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.607149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.810707 (E_RNA) where: Base-Base interactions energy: -685.117 where: short stacking energy: -289.142 Base-Backbone interact. energy: -1.528 local terms energy: -315.165532 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 705 Temperature: 1.200000 Total energy: -846.009608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.009608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.855366 (E_RNA) where: Base-Base interactions energy: -559.211 where: short stacking energy: -238.666 Base-Backbone interact. energy: -1.002 local terms energy: -286.642273 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 705 Temperature: 1.250000 Total energy: -837.591753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.591753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.116217 (E_RNA) where: Base-Base interactions energy: -557.421 where: short stacking energy: -236.388 Base-Backbone interact. energy: -1.102 local terms energy: -279.593089 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 705 Temperature: 1.300000 Total energy: -694.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.534170 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -186.517 Base-Backbone interact. energy: -1.227 local terms energy: -250.982307 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 705 Temperature: 1.350000 Total energy: -654.962576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.962576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.721538 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -178.044 Base-Backbone interact. energy: -0.630 local terms energy: -249.916583 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 706 Temperature: 0.900000 Total energy: -1241.005788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.769956 (E_RNA) where: Base-Base interactions energy: -848.399 where: short stacking energy: -356.455 Base-Backbone interact. energy: -1.185 local terms energy: -392.186245 where: bonds (distance) C4'-P energy: -72.733 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -114.920 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 706 Temperature: 0.950000 Total energy: -1222.801300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.801300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.067947 (E_RNA) where: Base-Base interactions energy: -836.797 where: short stacking energy: -353.447 Base-Backbone interact. energy: -0.719 local terms energy: -385.551780 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -75.894 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -110.733 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 706 Temperature: 1.000000 Total energy: -1113.960790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.960790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.228318 (E_RNA) where: Base-Base interactions energy: -749.648 where: short stacking energy: -332.555 Base-Backbone interact. energy: 0.522 local terms energy: -365.102981 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 706 Temperature: 1.050000 Total energy: -1074.737047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.737047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.108898 (E_RNA) where: Base-Base interactions energy: -732.886 where: short stacking energy: -313.267 Base-Backbone interact. energy: -2.231 local terms energy: -339.991562 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -100.922 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 706 Temperature: 1.100000 Total energy: -1027.644452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.184686 (E_RNA) where: Base-Base interactions energy: -718.435 where: short stacking energy: -308.998 Base-Backbone interact. energy: -0.084 local terms energy: -309.665461 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -88.024 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 706 Temperature: 1.150000 Total energy: -987.904797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.904797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.964591 (E_RNA) where: Base-Base interactions energy: -668.503 where: short stacking energy: -298.733 Base-Backbone interact. energy: -3.757 local terms energy: -316.704854 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 706 Temperature: 1.200000 Total energy: -812.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.508217 (E_RNA) where: Base-Base interactions energy: -539.563 where: short stacking energy: -227.218 Base-Backbone interact. energy: -1.270 local terms energy: -272.674561 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -70.060 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 706 Temperature: 1.250000 Total energy: -813.619953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.619953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.120519 (E_RNA) where: Base-Base interactions energy: -537.187 where: short stacking energy: -228.995 Base-Backbone interact. energy: 1.474 local terms energy: -278.407092 where: bonds (distance) C4'-P energy: -75.578 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 706 Temperature: 1.300000 Total energy: -706.927414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.885374 (E_RNA) where: Base-Base interactions energy: -465.431 where: short stacking energy: -192.081 Base-Backbone interact. energy: -1.102 local terms energy: -241.352322 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 706 Temperature: 1.350000 Total energy: -661.994671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.994671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.108917 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -186.197 Base-Backbone interact. energy: 0.284 local terms energy: -249.324067 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 707 Temperature: 0.900000 Total energy: -1229.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.744488 (E_RNA) where: Base-Base interactions energy: -851.687 where: short stacking energy: -366.717 Base-Backbone interact. energy: -0.816 local terms energy: -377.240747 where: bonds (distance) C4'-P energy: -78.025 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -114.273 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 707 Temperature: 0.950000 Total energy: -1226.875321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.875321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.456211 (E_RNA) where: Base-Base interactions energy: -838.014 where: short stacking energy: -361.736 Base-Backbone interact. energy: -0.791 local terms energy: -388.650505 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -76.811 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -109.412 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 707 Temperature: 1.000000 Total energy: -1142.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.864152 (E_RNA) where: Base-Base interactions energy: -784.567 where: short stacking energy: -324.429 Base-Backbone interact. energy: -0.637 local terms energy: -357.659556 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 707 Temperature: 1.050000 Total energy: -1065.833062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.833062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.509230 (E_RNA) where: Base-Base interactions energy: -727.935 where: short stacking energy: -323.013 Base-Backbone interact. energy: -1.242 local terms energy: -337.331783 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -100.309 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 707 Temperature: 1.100000 Total energy: -1050.072267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.072267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.287177 (E_RNA) where: Base-Base interactions energy: -720.369 where: short stacking energy: -320.616 Base-Backbone interact. energy: -1.561 local terms energy: -328.357860 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 707 Temperature: 1.150000 Total energy: -963.713437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.713437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.350874 (E_RNA) where: Base-Base interactions energy: -648.897 where: short stacking energy: -269.484 Base-Backbone interact. energy: 1.687 local terms energy: -317.140885 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 707 Temperature: 1.200000 Total energy: -875.037404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.037404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.120080 (E_RNA) where: Base-Base interactions energy: -577.231 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.938 local terms energy: -297.950957 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 707 Temperature: 1.250000 Total energy: -835.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.097027 (E_RNA) where: Base-Base interactions energy: -555.585 where: short stacking energy: -245.921 Base-Backbone interact. energy: 2.936 local terms energy: -283.448061 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 707 Temperature: 1.300000 Total energy: -696.334463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.783018 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -191.736 Base-Backbone interact. energy: -1.802 local terms energy: -250.776129 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 707 Temperature: 1.350000 Total energy: -659.330072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543978 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.205 local terms energy: -251.003497 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 708 Temperature: 0.900000 Total energy: -1248.028238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.028238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.283088 (E_RNA) where: Base-Base interactions energy: -844.575 where: short stacking energy: -361.631 Base-Backbone interact. energy: 0.472 local terms energy: -404.180002 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -78.936 flat angles C4'-P-C4' energy: -86.244 flat angles P-C4'-P energy: -58.182 tors. eta vs tors. theta energy: -113.979 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 708 Temperature: 0.950000 Total energy: -1217.720779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.720779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.088602 (E_RNA) where: Base-Base interactions energy: -814.852 where: short stacking energy: -345.036 Base-Backbone interact. energy: -1.350 local terms energy: -401.886230 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -84.327 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -112.201 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 708 Temperature: 1.000000 Total energy: -1084.127768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.127768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.578620 (E_RNA) where: Base-Base interactions energy: -720.037 where: short stacking energy: -315.515 Base-Backbone interact. energy: -0.102 local terms energy: -364.439913 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -87.262 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 708 Temperature: 1.050000 Total energy: -1099.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.099003 (E_RNA) where: Base-Base interactions energy: -759.801 where: short stacking energy: -322.692 Base-Backbone interact. energy: -0.199 local terms energy: -340.098934 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 708 Temperature: 1.100000 Total energy: -1024.465690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.465690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.445383 (E_RNA) where: Base-Base interactions energy: -688.895 where: short stacking energy: -305.872 Base-Backbone interact. energy: 0.580 local terms energy: -337.130355 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 708 Temperature: 1.150000 Total energy: -970.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.233270 (E_RNA) where: Base-Base interactions energy: -660.860 where: short stacking energy: -277.270 Base-Backbone interact. energy: -0.810 local terms energy: -309.563393 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -75.533 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 708 Temperature: 1.200000 Total energy: -853.769790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.769790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.076034 (E_RNA) where: Base-Base interactions energy: -589.594 where: short stacking energy: -251.895 Base-Backbone interact. energy: 1.276 local terms energy: -265.757257 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 708 Temperature: 1.250000 Total energy: -815.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.647542 (E_RNA) where: Base-Base interactions energy: -550.211 where: short stacking energy: -236.655 Base-Backbone interact. energy: -1.050 local terms energy: -265.386334 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 708 Temperature: 1.300000 Total energy: -695.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.259174 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.291 local terms energy: -265.057489 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 708 Temperature: 1.350000 Total energy: -672.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.509997 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.532 local terms energy: -245.280418 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 709 Temperature: 0.900000 Total energy: -1254.985842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.985842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.854658 (E_RNA) where: Base-Base interactions energy: -859.077 where: short stacking energy: -368.940 Base-Backbone interact. energy: -0.230 local terms energy: -397.547712 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -58.560 tors. eta vs tors. theta energy: -114.674 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 709 Temperature: 0.950000 Total energy: -1216.806898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.806898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.167686 (E_RNA) where: Base-Base interactions energy: -818.307 where: short stacking energy: -365.128 Base-Backbone interact. energy: 0.009 local terms energy: -398.869281 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -62.932 tors. eta vs tors. theta energy: -119.343 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 709 Temperature: 1.000000 Total energy: -1079.447960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.447960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.667514 (E_RNA) where: Base-Base interactions energy: -727.926 where: short stacking energy: -313.462 Base-Backbone interact. energy: -0.890 local terms energy: -350.851606 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -78.115 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -93.545 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 709 Temperature: 1.050000 Total energy: -1107.541931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.541931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.695994 (E_RNA) where: Base-Base interactions energy: -768.894 where: short stacking energy: -324.104 Base-Backbone interact. energy: -0.452 local terms energy: -341.349499 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 709 Temperature: 1.100000 Total energy: -1041.939144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.939144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.754706 (E_RNA) where: Base-Base interactions energy: -686.147 where: short stacking energy: -309.748 Base-Backbone interact. energy: 0.211 local terms energy: -356.818455 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 709 Temperature: 1.150000 Total energy: -1008.718545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.718545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.327157 (E_RNA) where: Base-Base interactions energy: -680.827 where: short stacking energy: -309.202 Base-Backbone interact. energy: -2.079 local terms energy: -326.421604 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 709 Temperature: 1.200000 Total energy: -845.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.812561 (E_RNA) where: Base-Base interactions energy: -563.781 where: short stacking energy: -239.356 Base-Backbone interact. energy: -0.652 local terms energy: -281.380255 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 709 Temperature: 1.250000 Total energy: -838.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.517706 (E_RNA) where: Base-Base interactions energy: -569.534 where: short stacking energy: -243.243 Base-Backbone interact. energy: -1.311 local terms energy: -268.672432 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 709 Temperature: 1.300000 Total energy: -736.665174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.665174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.208215 (E_RNA) where: Base-Base interactions energy: -459.526 where: short stacking energy: -204.369 Base-Backbone interact. energy: -0.795 local terms energy: -276.887264 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 709 Temperature: 1.350000 Total energy: -654.289808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.289808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.146758 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -189.455 Base-Backbone interact. energy: 0.672 local terms energy: -239.523984 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 710 Temperature: 0.900000 Total energy: -1235.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.918147 (E_RNA) where: Base-Base interactions energy: -844.848 where: short stacking energy: -367.501 Base-Backbone interact. energy: -0.611 local terms energy: -390.459230 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -114.832 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 710 Temperature: 0.950000 Total energy: -1204.971426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.971426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.337150 (E_RNA) where: Base-Base interactions energy: -830.455 where: short stacking energy: -344.725 Base-Backbone interact. energy: -0.906 local terms energy: -373.975869 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -107.567 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 710 Temperature: 1.000000 Total energy: -1123.361185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.361185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.952789 (E_RNA) where: Base-Base interactions energy: -771.820 where: short stacking energy: -334.536 Base-Backbone interact. energy: 0.697 local terms energy: -352.830326 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 710 Temperature: 1.050000 Total energy: -1058.669592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.669592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.943298 (E_RNA) where: Base-Base interactions energy: -709.498 where: short stacking energy: -322.415 Base-Backbone interact. energy: -1.154 local terms energy: -348.291547 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -59.921 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 710 Temperature: 1.100000 Total energy: -1002.157166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.157166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.578145 (E_RNA) where: Base-Base interactions energy: -670.582 where: short stacking energy: -290.784 Base-Backbone interact. energy: 0.825 local terms energy: -332.820763 where: bonds (distance) C4'-P energy: -65.942 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -85.685 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 710 Temperature: 1.150000 Total energy: -970.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.495412 (E_RNA) where: Base-Base interactions energy: -651.008 where: short stacking energy: -285.733 Base-Backbone interact. energy: -0.645 local terms energy: -319.842048 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 710 Temperature: 1.200000 Total energy: -853.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.471910 (E_RNA) where: Base-Base interactions energy: -580.922 where: short stacking energy: -257.933 Base-Backbone interact. energy: 0.387 local terms energy: -273.936305 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 710 Temperature: 1.250000 Total energy: -804.629018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.629018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.972057 (E_RNA) where: Base-Base interactions energy: -548.674 where: short stacking energy: -231.587 Base-Backbone interact. energy: 2.876 local terms energy: -259.174244 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 710 Temperature: 1.300000 Total energy: -707.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.806540 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -210.813 Base-Backbone interact. energy: 0.099 local terms energy: -261.225697 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 710 Temperature: 1.350000 Total energy: -657.673643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.673643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.438464 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.001 local terms energy: -239.935091 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 711 Temperature: 0.900000 Total energy: -1231.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.781746 (E_RNA) where: Base-Base interactions energy: -857.684 where: short stacking energy: -360.690 Base-Backbone interact. energy: -1.230 local terms energy: -372.868552 where: bonds (distance) C4'-P energy: -69.834 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -102.210 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 711 Temperature: 0.950000 Total energy: -1207.712987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.712987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.105627 (E_RNA) where: Base-Base interactions energy: -820.103 where: short stacking energy: -352.007 Base-Backbone interact. energy: -0.100 local terms energy: -388.902647 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -83.947 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -109.702 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 711 Temperature: 1.000000 Total energy: -1107.216763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.216763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.110825 (E_RNA) where: Base-Base interactions energy: -756.691 where: short stacking energy: -334.586 Base-Backbone interact. energy: -1.068 local terms energy: -350.352279 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -74.876 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -97.719 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 711 Temperature: 1.050000 Total energy: -1053.608379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.608379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.372977 (E_RNA) where: Base-Base interactions energy: -697.496 where: short stacking energy: -307.626 Base-Backbone interact. energy: -2.180 local terms energy: -354.696962 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 711 Temperature: 1.100000 Total energy: -994.208866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.208866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.402552 (E_RNA) where: Base-Base interactions energy: -664.153 where: short stacking energy: -298.749 Base-Backbone interact. energy: -1.046 local terms energy: -330.202953 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 711 Temperature: 1.150000 Total energy: -960.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.131469 (E_RNA) where: Base-Base interactions energy: -651.945 where: short stacking energy: -276.734 Base-Backbone interact. energy: -1.135 local terms energy: -308.051393 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -84.159 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 711 Temperature: 1.200000 Total energy: -870.983394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.983394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.815234 (E_RNA) where: Base-Base interactions energy: -566.706 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.616 local terms energy: -307.493231 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 711 Temperature: 1.250000 Total energy: -793.650748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.650748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.676655 (E_RNA) where: Base-Base interactions energy: -515.754 where: short stacking energy: -214.770 Base-Backbone interact. energy: -0.572 local terms energy: -278.350825 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 711 Temperature: 1.300000 Total energy: -701.898254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.898254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.392827 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -191.182 Base-Backbone interact. energy: -0.788 local terms energy: -263.083544 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 711 Temperature: 1.350000 Total energy: -680.306055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.306055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159832 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.112 local terms energy: -259.279233 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 712 Temperature: 0.900000 Total energy: -1219.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.202384 (E_RNA) where: Base-Base interactions energy: -824.148 where: short stacking energy: -361.497 Base-Backbone interact. energy: -0.422 local terms energy: -395.633145 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -78.144 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -114.794 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 712 Temperature: 0.950000 Total energy: -1211.704947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.704947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.142476 (E_RNA) where: Base-Base interactions energy: -835.774 where: short stacking energy: -347.634 Base-Backbone interact. energy: -0.792 local terms energy: -375.576809 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -105.595 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 712 Temperature: 1.000000 Total energy: -1080.625563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.625563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.819260 (E_RNA) where: Base-Base interactions energy: -734.938 where: short stacking energy: -310.912 Base-Backbone interact. energy: -1.840 local terms energy: -345.041886 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -100.054 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 712 Temperature: 1.050000 Total energy: -1080.140880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.140880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.650163 (E_RNA) where: Base-Base interactions energy: -733.670 where: short stacking energy: -326.844 Base-Backbone interact. energy: -0.599 local terms energy: -346.381338 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -99.976 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 712 Temperature: 1.100000 Total energy: -1044.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.068398 (E_RNA) where: Base-Base interactions energy: -704.707 where: short stacking energy: -308.083 Base-Backbone interact. energy: -1.034 local terms energy: -340.328081 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -98.527 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 712 Temperature: 1.150000 Total energy: -958.962029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.962029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.793048 (E_RNA) where: Base-Base interactions energy: -645.652 where: short stacking energy: -279.752 Base-Backbone interact. energy: -0.636 local terms energy: -313.504870 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -71.755 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 712 Temperature: 1.200000 Total energy: -839.408666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.871737 (E_RNA) where: Base-Base interactions energy: -554.496 where: short stacking energy: -248.461 Base-Backbone interact. energy: -0.525 local terms energy: -287.850120 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 712 Temperature: 1.250000 Total energy: -864.606634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.606634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.884447 (E_RNA) where: Base-Base interactions energy: -603.356 where: short stacking energy: -252.692 Base-Backbone interact. energy: -2.453 local terms energy: -260.075387 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 712 Temperature: 1.300000 Total energy: -734.018094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.018094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.836055 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -200.750 Base-Backbone interact. energy: 0.921 local terms energy: -273.777895 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 712 Temperature: 1.350000 Total energy: -700.879946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.879946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849683 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -195.271 Base-Backbone interact. energy: -1.188 local terms energy: -258.354459 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 713 Temperature: 0.900000 Total energy: -1223.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.594288 (E_RNA) where: Base-Base interactions energy: -834.397 where: short stacking energy: -357.023 Base-Backbone interact. energy: -0.855 local terms energy: -388.342036 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -115.842 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 713 Temperature: 0.950000 Total energy: -1211.955894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.955894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.759102 (E_RNA) where: Base-Base interactions energy: -844.672 where: short stacking energy: -345.565 Base-Backbone interact. energy: 1.719 local terms energy: -369.806009 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -106.777 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 713 Temperature: 1.000000 Total energy: -1077.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.365736 (E_RNA) where: Base-Base interactions energy: -736.457 where: short stacking energy: -324.249 Base-Backbone interact. energy: -1.712 local terms energy: -340.196116 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 713 Temperature: 1.050000 Total energy: -1059.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.525790 (E_RNA) where: Base-Base interactions energy: -690.263 where: short stacking energy: -297.950 Base-Backbone interact. energy: -0.472 local terms energy: -369.790999 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -82.021 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 713 Temperature: 1.100000 Total energy: -1021.803295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.124337 (E_RNA) where: Base-Base interactions energy: -669.637 where: short stacking energy: -293.121 Base-Backbone interact. energy: -1.823 local terms energy: -350.663801 where: bonds (distance) C4'-P energy: -72.661 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -90.690 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 713 Temperature: 1.150000 Total energy: -1015.543670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.543670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.596225 (E_RNA) where: Base-Base interactions energy: -667.625 where: short stacking energy: -322.738 Base-Backbone interact. energy: 1.507 local terms energy: -351.477771 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -101.346 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 713 Temperature: 1.200000 Total energy: -871.114739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.114739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.116567 (E_RNA) where: Base-Base interactions energy: -572.526 where: short stacking energy: -251.712 Base-Backbone interact. energy: 0.540 local terms energy: -300.131039 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 713 Temperature: 1.250000 Total energy: -755.471966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.471966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.606292 (E_RNA) where: Base-Base interactions energy: -494.728 where: short stacking energy: -221.101 Base-Backbone interact. energy: 2.791 local terms energy: -264.668472 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 713 Temperature: 1.300000 Total energy: -798.677777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.677777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.206532 (E_RNA) where: Base-Base interactions energy: -536.445 where: short stacking energy: -228.988 Base-Backbone interact. energy: 0.142 local terms energy: -262.903353 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 713 Temperature: 1.350000 Total energy: -690.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.021220 (E_RNA) where: Base-Base interactions energy: -448.734 where: short stacking energy: -205.025 Base-Backbone interact. energy: -2.347 local terms energy: -240.940451 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 714 Temperature: 0.900000 Total energy: -1225.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.244995 (E_RNA) where: Base-Base interactions energy: -841.144 where: short stacking energy: -367.374 Base-Backbone interact. energy: -0.844 local terms energy: -384.257002 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -115.461 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 714 Temperature: 0.950000 Total energy: -1214.461057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.461057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.947025 (E_RNA) where: Base-Base interactions energy: -844.761 where: short stacking energy: -363.614 Base-Backbone interact. energy: -0.423 local terms energy: -370.762268 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -112.288 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 714 Temperature: 1.000000 Total energy: -1080.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.633151 (E_RNA) where: Base-Base interactions energy: -732.777 where: short stacking energy: -315.846 Base-Backbone interact. energy: -2.929 local terms energy: -345.927137 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -95.917 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 714 Temperature: 1.050000 Total energy: -1082.823290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.823290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.139340 (E_RNA) where: Base-Base interactions energy: -716.489 where: short stacking energy: -317.802 Base-Backbone interact. energy: -1.336 local terms energy: -365.315003 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -101.253 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 714 Temperature: 1.100000 Total energy: -1008.174614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.174614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.024243 (E_RNA) where: Base-Base interactions energy: -680.713 where: short stacking energy: -317.132 Base-Backbone interact. energy: -0.221 local terms energy: -328.090256 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 714 Temperature: 1.150000 Total energy: -1034.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.158801 (E_RNA) where: Base-Base interactions energy: -706.267 where: short stacking energy: -307.129 Base-Backbone interact. energy: -0.609 local terms energy: -328.282796 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 714 Temperature: 1.200000 Total energy: -849.479271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.539945 (E_RNA) where: Base-Base interactions energy: -588.498 where: short stacking energy: -260.538 Base-Backbone interact. energy: -1.198 local terms energy: -260.844222 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 714 Temperature: 1.250000 Total energy: -751.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.227889 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -220.796 Base-Backbone interact. energy: 1.199 local terms energy: -255.872712 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 714 Temperature: 1.300000 Total energy: -789.750802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.750802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.720657 (E_RNA) where: Base-Base interactions energy: -530.498 where: short stacking energy: -222.913 Base-Backbone interact. energy: -2.087 local terms energy: -258.135738 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 714 Temperature: 1.350000 Total energy: -666.281927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.281927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.741140 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -182.448 Base-Backbone interact. energy: -1.461 local terms energy: -232.909063 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 715 Temperature: 0.900000 Total energy: -1239.706907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.706907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.973044 (E_RNA) where: Base-Base interactions energy: -858.474 where: short stacking energy: -358.970 Base-Backbone interact. energy: -0.127 local terms energy: -381.372781 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 715 Temperature: 0.950000 Total energy: -1203.975572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.975572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.508734 (E_RNA) where: Base-Base interactions energy: -821.900 where: short stacking energy: -364.583 Base-Backbone interact. energy: 0.308 local terms energy: -382.916120 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -64.034 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 715 Temperature: 1.000000 Total energy: -1080.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.212576 (E_RNA) where: Base-Base interactions energy: -732.326 where: short stacking energy: -327.955 Base-Backbone interact. energy: -1.907 local terms energy: -347.979959 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -106.499 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 715 Temperature: 1.050000 Total energy: -1029.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.597254 (E_RNA) where: Base-Base interactions energy: -697.845 where: short stacking energy: -334.368 Base-Backbone interact. energy: -1.191 local terms energy: -330.560428 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -99.159 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 715 Temperature: 1.100000 Total energy: -1003.770598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.770598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.832712 (E_RNA) where: Base-Base interactions energy: -683.753 where: short stacking energy: -292.475 Base-Backbone interact. energy: -1.555 local terms energy: -319.524423 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 715 Temperature: 1.150000 Total energy: -978.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.049219 (E_RNA) where: Base-Base interactions energy: -647.460 where: short stacking energy: -284.444 Base-Backbone interact. energy: -0.611 local terms energy: -330.978758 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 715 Temperature: 1.200000 Total energy: -827.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.184551 (E_RNA) where: Base-Base interactions energy: -562.828 where: short stacking energy: -243.374 Base-Backbone interact. energy: 0.886 local terms energy: -266.242697 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 715 Temperature: 1.250000 Total energy: -791.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.427110 (E_RNA) where: Base-Base interactions energy: -530.258 where: short stacking energy: -215.524 Base-Backbone interact. energy: -1.895 local terms energy: -261.273742 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 715 Temperature: 1.300000 Total energy: -725.160540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.160540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.301390 (E_RNA) where: Base-Base interactions energy: -460.237 where: short stacking energy: -203.963 Base-Backbone interact. energy: 0.574 local terms energy: -266.638158 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 715 Temperature: 1.350000 Total energy: -688.675952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.675952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.486222 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -190.361 Base-Backbone interact. energy: -0.116 local terms energy: -252.935839 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 716 Temperature: 0.900000 Total energy: -1220.581541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.581541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.811538 (E_RNA) where: Base-Base interactions energy: -830.835 where: short stacking energy: -350.028 Base-Backbone interact. energy: 3.657 local terms energy: -393.633417 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -112.183 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 716 Temperature: 0.950000 Total energy: -1210.777137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.777137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.127922 (E_RNA) where: Base-Base interactions energy: -827.493 where: short stacking energy: -357.440 Base-Backbone interact. energy: -2.394 local terms energy: -381.241584 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -112.091 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 716 Temperature: 1.000000 Total energy: -1082.152345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.152345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.880862 (E_RNA) where: Base-Base interactions energy: -738.811 where: short stacking energy: -331.882 Base-Backbone interact. energy: 0.449 local terms energy: -344.518598 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -66.264 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 716 Temperature: 1.050000 Total energy: -1046.751895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.751895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.423212 (E_RNA) where: Base-Base interactions energy: -681.459 where: short stacking energy: -309.534 Base-Backbone interact. energy: -0.370 local terms energy: -365.594701 where: bonds (distance) C4'-P energy: -71.117 bonds (distance) P-C4' energy: -69.846 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -54.198 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 716 Temperature: 1.100000 Total energy: -1008.132338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.132338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.489973 (E_RNA) where: Base-Base interactions energy: -672.316 where: short stacking energy: -285.615 Base-Backbone interact. energy: -2.502 local terms energy: -333.672107 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 716 Temperature: 1.150000 Total energy: -940.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.542894 (E_RNA) where: Base-Base interactions energy: -637.212 where: short stacking energy: -286.766 Base-Backbone interact. energy: 0.577 local terms energy: -304.908468 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 716 Temperature: 1.200000 Total energy: -794.518579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.518579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.210435 (E_RNA) where: Base-Base interactions energy: -531.198 where: short stacking energy: -222.671 Base-Backbone interact. energy: -0.742 local terms energy: -263.269879 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 716 Temperature: 1.250000 Total energy: -791.642896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636618 (E_RNA) where: Base-Base interactions energy: -523.900 where: short stacking energy: -221.663 Base-Backbone interact. energy: 0.850 local terms energy: -271.587392 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 716 Temperature: 1.300000 Total energy: -725.658072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.658072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.449197 (E_RNA) where: Base-Base interactions energy: -461.619 where: short stacking energy: -192.114 Base-Backbone interact. energy: 1.516 local terms energy: -266.345777 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 716 Temperature: 1.350000 Total energy: -674.864142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.864142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.812950 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -187.455 Base-Backbone interact. energy: -0.518 local terms energy: -246.486456 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 717 Temperature: 0.900000 Total energy: -1233.017839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.017839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.656634 (E_RNA) where: Base-Base interactions energy: -855.480 where: short stacking energy: -364.653 Base-Backbone interact. energy: -0.599 local terms energy: -378.576940 where: bonds (distance) C4'-P energy: -73.844 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 717 Temperature: 0.950000 Total energy: -1216.811579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.811579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.289115 (E_RNA) where: Base-Base interactions energy: -838.217 where: short stacking energy: -369.163 Base-Backbone interact. energy: -0.386 local terms energy: -378.686398 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -112.819 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 717 Temperature: 1.000000 Total energy: -1114.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.283314 (E_RNA) where: Base-Base interactions energy: -769.050 where: short stacking energy: -352.488 Base-Backbone interact. energy: 1.171 local terms energy: -347.404406 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -95.426 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 717 Temperature: 1.050000 Total energy: -1043.868207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.868207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.479121 (E_RNA) where: Base-Base interactions energy: -703.065 where: short stacking energy: -323.066 Base-Backbone interact. energy: -1.010 local terms energy: -340.403877 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -97.407 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 717 Temperature: 1.100000 Total energy: -1003.800732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.800732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.608081 (E_RNA) where: Base-Base interactions energy: -671.154 where: short stacking energy: -300.399 Base-Backbone interact. energy: -0.709 local terms energy: -332.745520 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -98.137 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 717 Temperature: 1.150000 Total energy: -929.416663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.416663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.845697 (E_RNA) where: Base-Base interactions energy: -636.749 where: short stacking energy: -286.315 Base-Backbone interact. energy: -1.278 local terms energy: -291.818748 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 717 Temperature: 1.200000 Total energy: -809.277187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.277187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.679049 (E_RNA) where: Base-Base interactions energy: -539.271 where: short stacking energy: -239.074 Base-Backbone interact. energy: -1.602 local terms energy: -269.806678 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 717 Temperature: 1.250000 Total energy: -782.113526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.113526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.018058 (E_RNA) where: Base-Base interactions energy: -522.453 where: short stacking energy: -229.332 Base-Backbone interact. energy: 1.148 local terms energy: -261.712871 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 717 Temperature: 1.300000 Total energy: -703.103221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.103221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.477601 (E_RNA) where: Base-Base interactions energy: -457.348 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.509 local terms energy: -248.620950 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 717 Temperature: 1.350000 Total energy: -688.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.242861 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -213.747 Base-Backbone interact. energy: -1.349 local terms energy: -245.615226 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 718 Temperature: 0.900000 Total energy: -1229.288099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.007515 (E_RNA) where: Base-Base interactions energy: -851.447 where: short stacking energy: -353.040 Base-Backbone interact. energy: -0.780 local terms energy: -378.780454 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -78.179 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 718 Temperature: 0.950000 Total energy: -1200.712888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.712888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.675704 (E_RNA) where: Base-Base interactions energy: -837.783 where: short stacking energy: -367.438 Base-Backbone interact. energy: -0.739 local terms energy: -363.153532 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -120.127 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 718 Temperature: 1.000000 Total energy: -1087.095533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.095533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.852922 (E_RNA) where: Base-Base interactions energy: -727.176 where: short stacking energy: -319.559 Base-Backbone interact. energy: -0.383 local terms energy: -360.294045 where: bonds (distance) C4'-P energy: -72.032 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 718 Temperature: 1.050000 Total energy: -1087.167243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.661010 (E_RNA) where: Base-Base interactions energy: -742.697 where: short stacking energy: -344.908 Base-Backbone interact. energy: -0.757 local terms energy: -344.206027 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -105.726 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 718 Temperature: 1.100000 Total energy: -1028.860026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.860026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.102156 (E_RNA) where: Base-Base interactions energy: -680.602 where: short stacking energy: -312.959 Base-Backbone interact. energy: 0.030 local terms energy: -348.530432 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -96.480 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 718 Temperature: 1.150000 Total energy: -938.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.084943 (E_RNA) where: Base-Base interactions energy: -624.200 where: short stacking energy: -280.214 Base-Backbone interact. energy: -0.868 local terms energy: -314.016281 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -74.494 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -78.048 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 718 Temperature: 1.200000 Total energy: -866.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.088830 (E_RNA) where: Base-Base interactions energy: -584.639 where: short stacking energy: -225.123 Base-Backbone interact. energy: -1.315 local terms energy: -281.135462 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 718 Temperature: 1.250000 Total energy: -776.985176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.985176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.943134 (E_RNA) where: Base-Base interactions energy: -497.448 where: short stacking energy: -203.749 Base-Backbone interact. energy: 0.648 local terms energy: -282.143206 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -65.883 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 718 Temperature: 1.300000 Total energy: -731.918248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.918248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.104480 (E_RNA) where: Base-Base interactions energy: -470.415 where: short stacking energy: -193.142 Base-Backbone interact. energy: -2.142 local terms energy: -260.547692 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 718 Temperature: 1.350000 Total energy: -659.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.537301 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.949 local terms energy: -242.565963 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 719 Temperature: 0.900000 Total energy: -1222.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.042037 (E_RNA) where: Base-Base interactions energy: -838.712 where: short stacking energy: -355.119 Base-Backbone interact. energy: 1.320 local terms energy: -386.650106 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -57.450 tors. eta vs tors. theta energy: -111.042 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 719 Temperature: 0.950000 Total energy: -1194.196394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.196394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.329377 (E_RNA) where: Base-Base interactions energy: -820.074 where: short stacking energy: -360.180 Base-Backbone interact. energy: -1.516 local terms energy: -372.739328 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -78.748 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -112.376 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 719 Temperature: 1.000000 Total energy: -1090.959822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.959822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.536015 (E_RNA) where: Base-Base interactions energy: -723.650 where: short stacking energy: -332.430 Base-Backbone interact. energy: -0.358 local terms energy: -367.528002 where: bonds (distance) C4'-P energy: -72.836 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -93.423 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 719 Temperature: 1.050000 Total energy: -1062.673364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.673364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.084183 (E_RNA) where: Base-Base interactions energy: -710.531 where: short stacking energy: -301.741 Base-Backbone interact. energy: -1.597 local terms energy: -350.955463 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 719 Temperature: 1.100000 Total energy: -1015.853045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.853045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.524796 (E_RNA) where: Base-Base interactions energy: -702.929 where: short stacking energy: -298.746 Base-Backbone interact. energy: -0.237 local terms energy: -314.359317 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 719 Temperature: 1.150000 Total energy: -926.126684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.126684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.638048 (E_RNA) where: Base-Base interactions energy: -621.169 where: short stacking energy: -284.967 Base-Backbone interact. energy: -1.516 local terms energy: -303.953423 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 719 Temperature: 1.200000 Total energy: -898.486012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.486012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.705003 (E_RNA) where: Base-Base interactions energy: -592.259 where: short stacking energy: -263.402 Base-Backbone interact. energy: 1.915 local terms energy: -310.360626 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -85.448 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 719 Temperature: 1.250000 Total energy: -862.135883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.135883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.522044 (E_RNA) where: Base-Base interactions energy: -570.759 where: short stacking energy: -228.616 Base-Backbone interact. energy: -0.891 local terms energy: -290.872011 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 719 Temperature: 1.300000 Total energy: -714.277340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.277340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.676383 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -203.331 Base-Backbone interact. energy: -1.515 local terms energy: -267.984464 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 719 Temperature: 1.350000 Total energy: -680.013986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.672821 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.540 local terms energy: -255.430577 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 720 Temperature: 0.900000 Total energy: -1222.299511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.299511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.894162 (E_RNA) where: Base-Base interactions energy: -847.407 where: short stacking energy: -354.769 Base-Backbone interact. energy: -1.739 local terms energy: -374.747903 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 720 Temperature: 0.950000 Total energy: -1202.786150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.786150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.313957 (E_RNA) where: Base-Base interactions energy: -831.446 where: short stacking energy: -363.781 Base-Backbone interact. energy: 1.728 local terms energy: -373.596461 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -112.139 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 720 Temperature: 1.000000 Total energy: -1087.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.668528 (E_RNA) where: Base-Base interactions energy: -718.335 where: short stacking energy: -313.076 Base-Backbone interact. energy: -0.885 local terms energy: -369.448272 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -101.008 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 720 Temperature: 1.050000 Total energy: -1076.219519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.219519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.837234 (E_RNA) where: Base-Base interactions energy: -737.518 where: short stacking energy: -327.723 Base-Backbone interact. energy: -2.381 local terms energy: -336.938582 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 720 Temperature: 1.100000 Total energy: -1019.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.013312 (E_RNA) where: Base-Base interactions energy: -684.393 where: short stacking energy: -296.277 Base-Backbone interact. energy: 0.703 local terms energy: -336.323132 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 720 Temperature: 1.150000 Total energy: -970.105125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.105125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.940887 (E_RNA) where: Base-Base interactions energy: -657.844 where: short stacking energy: -290.427 Base-Backbone interact. energy: -0.739 local terms energy: -313.358267 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -82.393 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 720 Temperature: 1.200000 Total energy: -884.573893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.573893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.313285 (E_RNA) where: Base-Base interactions energy: -579.727 where: short stacking energy: -249.292 Base-Backbone interact. energy: -0.474 local terms energy: -305.112414 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 720 Temperature: 1.250000 Total energy: -867.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.056373 (E_RNA) where: Base-Base interactions energy: -581.047 where: short stacking energy: -238.870 Base-Backbone interact. energy: 1.116 local terms energy: -288.125076 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 720 Temperature: 1.300000 Total energy: -709.866577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.541600 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.476 local terms energy: -281.400235 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 720 Temperature: 1.350000 Total energy: -686.425680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.425680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.474460 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -179.558 Base-Backbone interact. energy: -1.075 local terms energy: -248.702060 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 721 Temperature: 0.900000 Total energy: -1235.138842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.138842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.728469 (E_RNA) where: Base-Base interactions energy: -841.711 where: short stacking energy: -340.417 Base-Backbone interact. energy: -1.186 local terms energy: -392.831845 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -84.120 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -108.325 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 721 Temperature: 0.950000 Total energy: -1116.179790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.179790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.070984 (E_RNA) where: Base-Base interactions energy: -753.000 where: short stacking energy: -337.027 Base-Backbone interact. energy: -0.164 local terms energy: -363.907597 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -103.315 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 721 Temperature: 1.000000 Total energy: -1162.276357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.276357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.610313 (E_RNA) where: Base-Base interactions energy: -790.186 where: short stacking energy: -356.832 Base-Backbone interact. energy: -0.595 local terms energy: -371.829588 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -110.835 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 721 Temperature: 1.050000 Total energy: -1023.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.856988 (E_RNA) where: Base-Base interactions energy: -688.395 where: short stacking energy: -276.766 Base-Backbone interact. energy: -1.435 local terms energy: -334.027307 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 721 Temperature: 1.100000 Total energy: -1049.796206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.796206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.807590 (E_RNA) where: Base-Base interactions energy: -713.638 where: short stacking energy: -318.614 Base-Backbone interact. energy: -0.430 local terms energy: -336.739953 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -91.109 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 721 Temperature: 1.150000 Total energy: -1004.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.652089 (E_RNA) where: Base-Base interactions energy: -686.691 where: short stacking energy: -290.291 Base-Backbone interact. energy: 0.750 local terms energy: -318.711304 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 721 Temperature: 1.200000 Total energy: -843.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.933031 (E_RNA) where: Base-Base interactions energy: -539.270 where: short stacking energy: -238.909 Base-Backbone interact. energy: 0.439 local terms energy: -305.101441 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 721 Temperature: 1.250000 Total energy: -905.630742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.630742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.742160 (E_RNA) where: Base-Base interactions energy: -609.781 where: short stacking energy: -243.243 Base-Backbone interact. energy: -0.612 local terms energy: -296.349346 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 721 Temperature: 1.300000 Total energy: -693.097853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.097853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.158460 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -190.201 Base-Backbone interact. energy: -1.010 local terms energy: -257.984247 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 721 Temperature: 1.350000 Total energy: -693.675360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.675360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.777272 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.195 local terms energy: -257.568038 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 722 Temperature: 0.900000 Total energy: -1144.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.333074 (E_RNA) where: Base-Base interactions energy: -774.782 where: short stacking energy: -346.941 Base-Backbone interact. energy: -1.742 local terms energy: -367.809073 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -78.663 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -107.423 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 722 Temperature: 0.950000 Total energy: -1196.070677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.070677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.480632 (E_RNA) where: Base-Base interactions energy: -824.639 where: short stacking energy: -340.611 Base-Backbone interact. energy: -1.284 local terms energy: -370.557478 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -57.695 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 722 Temperature: 1.000000 Total energy: -1184.945505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.945505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.746066 (E_RNA) where: Base-Base interactions energy: -805.055 where: short stacking energy: -360.936 Base-Backbone interact. energy: -2.035 local terms energy: -378.656668 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -81.330 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -113.845 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 722 Temperature: 1.050000 Total energy: -1057.526426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.526426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.231145 (E_RNA) where: Base-Base interactions energy: -707.328 where: short stacking energy: -302.022 Base-Backbone interact. energy: 3.325 local terms energy: -354.228366 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 722 Temperature: 1.100000 Total energy: -1034.243445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.243445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.069351 (E_RNA) where: Base-Base interactions energy: -697.534 where: short stacking energy: -298.330 Base-Backbone interact. energy: 2.350 local terms energy: -339.885223 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 722 Temperature: 1.150000 Total energy: -980.620133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.976640 (E_RNA) where: Base-Base interactions energy: -644.335 where: short stacking energy: -288.452 Base-Backbone interact. energy: 0.004 local terms energy: -336.645782 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 722 Temperature: 1.200000 Total energy: -847.147888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.147888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.726130 (E_RNA) where: Base-Base interactions energy: -548.087 where: short stacking energy: -246.955 Base-Backbone interact. energy: -0.758 local terms energy: -298.881164 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 722 Temperature: 1.250000 Total energy: -780.492525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.492525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.618901 (E_RNA) where: Base-Base interactions energy: -517.600 where: short stacking energy: -225.147 Base-Backbone interact. energy: 0.058 local terms energy: -265.076533 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 722 Temperature: 1.300000 Total energy: -682.624652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.624652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.886386 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -190.920 Base-Backbone interact. energy: -1.195 local terms energy: -263.693397 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 722 Temperature: 1.350000 Total energy: -680.356639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.356639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.028667 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -202.160 Base-Backbone interact. energy: 1.166 local terms energy: -239.323166 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 723 Temperature: 0.900000 Total energy: -1136.073690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.073690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.334361 (E_RNA) where: Base-Base interactions energy: -757.107 where: short stacking energy: -350.248 Base-Backbone interact. energy: -1.075 local terms energy: -378.152979 where: bonds (distance) C4'-P energy: -65.556 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -60.082 tors. eta vs tors. theta energy: -104.598 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 723 Temperature: 0.950000 Total energy: -1205.864049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.864049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.990902 (E_RNA) where: Base-Base interactions energy: -818.225 where: short stacking energy: -350.060 Base-Backbone interact. energy: -0.644 local terms energy: -388.121664 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 723 Temperature: 1.000000 Total energy: -1178.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.280942 (E_RNA) where: Base-Base interactions energy: -813.467 where: short stacking energy: -345.652 Base-Backbone interact. energy: -0.402 local terms energy: -365.412166 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -76.851 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -108.195 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 723 Temperature: 1.050000 Total energy: -1067.755060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.755060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.591628 (E_RNA) where: Base-Base interactions energy: -724.694 where: short stacking energy: -325.663 Base-Backbone interact. energy: -0.264 local terms energy: -343.633711 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -74.586 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 723 Temperature: 1.100000 Total energy: -1039.557443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.557443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.386868 (E_RNA) where: Base-Base interactions energy: -711.708 where: short stacking energy: -316.472 Base-Backbone interact. energy: -0.734 local terms energy: -328.945124 where: bonds (distance) C4'-P energy: -72.418 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 723 Temperature: 1.150000 Total energy: -951.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.773231 (E_RNA) where: Base-Base interactions energy: -629.373 where: short stacking energy: -277.697 Base-Backbone interact. energy: -1.382 local terms energy: -322.018795 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 723 Temperature: 1.200000 Total energy: -817.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.034157 (E_RNA) where: Base-Base interactions energy: -533.060 where: short stacking energy: -217.630 Base-Backbone interact. energy: -1.733 local terms energy: -283.241415 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 723 Temperature: 1.250000 Total energy: -803.457714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.457714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.114811 (E_RNA) where: Base-Base interactions energy: -505.279 where: short stacking energy: -220.398 Base-Backbone interact. energy: 0.568 local terms energy: -299.403261 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 723 Temperature: 1.300000 Total energy: -715.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.315041 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -204.130 Base-Backbone interact. energy: -0.347 local terms energy: -260.641078 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 723 Temperature: 1.350000 Total energy: -710.598295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.598295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.050608 (E_RNA) where: Base-Base interactions energy: -454.202 where: short stacking energy: -193.285 Base-Backbone interact. energy: -2.486 local terms energy: -254.361860 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 724 Temperature: 0.900000 Total energy: -1229.766128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.766128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.341609 (E_RNA) where: Base-Base interactions energy: -834.767 where: short stacking energy: -357.752 Base-Backbone interact. energy: -0.632 local terms energy: -394.942927 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -87.477 flat angles P-C4'-P energy: -60.975 tors. eta vs tors. theta energy: -114.934 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 724 Temperature: 0.950000 Total energy: -1127.344717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.344717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.841603 (E_RNA) where: Base-Base interactions energy: -766.748 where: short stacking energy: -333.991 Base-Backbone interact. energy: -2.279 local terms energy: -358.815008 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -106.157 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 724 Temperature: 1.000000 Total energy: -1188.314465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.314465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.681244 (E_RNA) where: Base-Base interactions energy: -817.460 where: short stacking energy: -363.432 Base-Backbone interact. energy: -0.532 local terms energy: -370.689544 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -110.883 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 724 Temperature: 1.050000 Total energy: -1068.952432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.952432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.342880 (E_RNA) where: Base-Base interactions energy: -713.769 where: short stacking energy: -316.174 Base-Backbone interact. energy: -0.114 local terms energy: -355.460794 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -98.731 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 724 Temperature: 1.100000 Total energy: -993.892456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.892456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.615707 (E_RNA) where: Base-Base interactions energy: -669.536 where: short stacking energy: -266.561 Base-Backbone interact. energy: -0.091 local terms energy: -324.988934 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 724 Temperature: 1.150000 Total energy: -978.311508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.311508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.631530 (E_RNA) where: Base-Base interactions energy: -652.265 where: short stacking energy: -267.723 Base-Backbone interact. energy: -0.232 local terms energy: -326.134568 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -76.856 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 724 Temperature: 1.200000 Total energy: -859.845399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.845399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.330249 (E_RNA) where: Base-Base interactions energy: -571.201 where: short stacking energy: -254.805 Base-Backbone interact. energy: -2.290 local terms energy: -286.839664 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 724 Temperature: 1.250000 Total energy: -790.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.414994 (E_RNA) where: Base-Base interactions energy: -521.036 where: short stacking energy: -223.199 Base-Backbone interact. energy: 0.588 local terms energy: -271.967108 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 724 Temperature: 1.300000 Total energy: -714.869119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.869119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.106321 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.841 local terms energy: -274.282395 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 724 Temperature: 1.350000 Total energy: -694.580400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.580400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.558654 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -197.175 Base-Backbone interact. energy: 2.305 local terms energy: -260.325326 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 725 Temperature: 0.900000 Total energy: -1227.791971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.791971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.037773 (E_RNA) where: Base-Base interactions energy: -852.694 where: short stacking energy: -358.719 Base-Backbone interact. energy: 1.580 local terms energy: -376.923134 where: bonds (distance) C4'-P energy: -76.528 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -107.914 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 725 Temperature: 0.950000 Total energy: -1216.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.805684 (E_RNA) where: Base-Base interactions energy: -837.465 where: short stacking energy: -349.938 Base-Backbone interact. energy: -0.188 local terms energy: -379.152823 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -107.715 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 725 Temperature: 1.000000 Total energy: -1108.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.686969 (E_RNA) where: Base-Base interactions energy: -761.216 where: short stacking energy: -339.266 Base-Backbone interact. energy: -1.608 local terms energy: -345.862587 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -105.419 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 725 Temperature: 1.050000 Total energy: -1039.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.583115 (E_RNA) where: Base-Base interactions energy: -713.500 where: short stacking energy: -305.102 Base-Backbone interact. energy: -0.641 local terms energy: -328.442139 where: bonds (distance) C4'-P energy: -58.348 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 725 Temperature: 1.100000 Total energy: -1026.233743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.233743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.685769 (E_RNA) where: Base-Base interactions energy: -712.251 where: short stacking energy: -305.957 Base-Backbone interact. energy: -0.869 local terms energy: -313.566039 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -89.336 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 725 Temperature: 1.150000 Total energy: -950.822816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.822816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.596311 (E_RNA) where: Base-Base interactions energy: -633.823 where: short stacking energy: -276.912 Base-Backbone interact. energy: 0.597 local terms energy: -319.370666 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 725 Temperature: 1.200000 Total energy: -845.833102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.833102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.750839 (E_RNA) where: Base-Base interactions energy: -556.723 where: short stacking energy: -257.975 Base-Backbone interact. energy: -0.253 local terms energy: -289.774008 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 725 Temperature: 1.250000 Total energy: -793.767630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.767630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.099163 (E_RNA) where: Base-Base interactions energy: -517.689 where: short stacking energy: -222.795 Base-Backbone interact. energy: -1.331 local terms energy: -276.079265 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 725 Temperature: 1.300000 Total energy: -696.410806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.410806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.952907 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.513 local terms energy: -264.949307 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 725 Temperature: 1.350000 Total energy: -699.917025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.332159 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -185.326 Base-Backbone interact. energy: -0.819 local terms energy: -237.641893 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 726 Temperature: 0.900000 Total energy: -1239.839028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.839028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.413390 (E_RNA) where: Base-Base interactions energy: -848.323 where: short stacking energy: -365.651 Base-Backbone interact. energy: -1.386 local terms energy: -390.704048 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -65.351 tors. eta vs tors. theta energy: -112.324 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 726 Temperature: 0.950000 Total energy: -1197.581962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.581962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.656824 (E_RNA) where: Base-Base interactions energy: -833.130 where: short stacking energy: -361.411 Base-Backbone interact. energy: -0.571 local terms energy: -364.955426 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -80.752 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -117.033 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 726 Temperature: 1.000000 Total energy: -1079.070053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.070053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.465553 (E_RNA) where: Base-Base interactions energy: -708.601 where: short stacking energy: -324.319 Base-Backbone interact. energy: 0.672 local terms energy: -371.536733 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -100.571 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 726 Temperature: 1.050000 Total energy: -1085.766358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.766358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.867083 (E_RNA) where: Base-Base interactions energy: -746.478 where: short stacking energy: -303.165 Base-Backbone interact. energy: -2.415 local terms energy: -337.974588 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 726 Temperature: 1.100000 Total energy: -1047.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.602806 (E_RNA) where: Base-Base interactions energy: -708.835 where: short stacking energy: -310.834 Base-Backbone interact. energy: -0.312 local terms energy: -338.455888 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -94.600 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 726 Temperature: 1.150000 Total energy: -945.026862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.026862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.686966 (E_RNA) where: Base-Base interactions energy: -614.753 where: short stacking energy: -261.242 Base-Backbone interact. energy: -1.892 local terms energy: -332.041446 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -74.862 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 726 Temperature: 1.200000 Total energy: -858.349457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.150925 (E_RNA) where: Base-Base interactions energy: -577.491 where: short stacking energy: -252.656 Base-Backbone interact. energy: 3.498 local terms energy: -285.158263 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 726 Temperature: 1.250000 Total energy: -826.708853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.708853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.559817 (E_RNA) where: Base-Base interactions energy: -562.443 where: short stacking energy: -230.617 Base-Backbone interact. energy: -0.759 local terms energy: -264.357607 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 726 Temperature: 1.300000 Total energy: -710.535663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.535663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.987118 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -216.693 Base-Backbone interact. energy: -2.065 local terms energy: -247.843984 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 726 Temperature: 1.350000 Total energy: -671.949710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.949710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.391190 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -192.539 Base-Backbone interact. energy: -0.661 local terms energy: -247.899426 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 727 Temperature: 0.900000 Total energy: -1222.926181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.926181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.163476 (E_RNA) where: Base-Base interactions energy: -843.518 where: short stacking energy: -366.275 Base-Backbone interact. energy: -1.877 local terms energy: -377.769133 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -78.557 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -111.874 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 727 Temperature: 0.950000 Total energy: -1200.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.137400 (E_RNA) where: Base-Base interactions energy: -840.274 where: short stacking energy: -358.543 Base-Backbone interact. energy: 3.758 local terms energy: -364.621420 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -111.416 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 727 Temperature: 1.000000 Total energy: -1110.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.519408 (E_RNA) where: Base-Base interactions energy: -740.343 where: short stacking energy: -336.704 Base-Backbone interact. energy: -1.049 local terms energy: -370.126704 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -106.893 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 727 Temperature: 1.050000 Total energy: -1097.424183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.424183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.977934 (E_RNA) where: Base-Base interactions energy: -740.161 where: short stacking energy: -315.637 Base-Backbone interact. energy: -1.977 local terms energy: -357.840259 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 727 Temperature: 1.100000 Total energy: -1042.489769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.489769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.137148 (E_RNA) where: Base-Base interactions energy: -716.189 where: short stacking energy: -302.292 Base-Backbone interact. energy: -2.502 local terms energy: -324.445567 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 727 Temperature: 1.150000 Total energy: -938.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.515990 (E_RNA) where: Base-Base interactions energy: -648.447 where: short stacking energy: -284.585 Base-Backbone interact. energy: -1.434 local terms energy: -289.634877 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 727 Temperature: 1.200000 Total energy: -846.594973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.055669 (E_RNA) where: Base-Base interactions energy: -560.469 where: short stacking energy: -230.101 Base-Backbone interact. energy: -1.591 local terms energy: -286.995722 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 727 Temperature: 1.250000 Total energy: -796.586301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.586301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.348609 (E_RNA) where: Base-Base interactions energy: -529.691 where: short stacking energy: -214.890 Base-Backbone interact. energy: 3.447 local terms energy: -271.103990 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 727 Temperature: 1.300000 Total energy: -696.353826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.353826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.288543 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -196.180 Base-Backbone interact. energy: 8.169 local terms energy: -254.802095 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 727 Temperature: 1.350000 Total energy: -660.287521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.287521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.659335 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -179.166 Base-Backbone interact. energy: 1.062 local terms energy: -240.431524 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 728 Temperature: 0.900000 Total energy: -1232.225397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.225397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.669911 (E_RNA) where: Base-Base interactions energy: -840.870 where: short stacking energy: -376.729 Base-Backbone interact. energy: -0.393 local terms energy: -391.407209 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -70.019 flat angles C4'-P-C4' energy: -85.820 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -117.338 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 728 Temperature: 0.950000 Total energy: -1219.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.938259 (E_RNA) where: Base-Base interactions energy: -814.907 where: short stacking energy: -360.284 Base-Backbone interact. energy: -1.413 local terms energy: -403.618140 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -121.959 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 728 Temperature: 1.000000 Total energy: -1124.830818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.830818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.623378 (E_RNA) where: Base-Base interactions energy: -774.810 where: short stacking energy: -325.496 Base-Backbone interact. energy: -0.897 local terms energy: -349.915981 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -95.719 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 728 Temperature: 1.050000 Total energy: -1059.431524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.431524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.125711 (E_RNA) where: Base-Base interactions energy: -705.398 where: short stacking energy: -310.915 Base-Backbone interact. energy: -0.812 local terms energy: -353.916398 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -97.571 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 728 Temperature: 1.100000 Total energy: -1033.708617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.708617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.437586 (E_RNA) where: Base-Base interactions energy: -703.227 where: short stacking energy: -308.745 Base-Backbone interact. energy: -2.797 local terms energy: -328.413325 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -90.345 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 728 Temperature: 1.150000 Total energy: -1006.471050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.471050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.996550 (E_RNA) where: Base-Base interactions energy: -678.560 where: short stacking energy: -282.763 Base-Backbone interact. energy: -1.176 local terms energy: -327.260950 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -88.571 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 728 Temperature: 1.200000 Total energy: -865.101446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.609034 (E_RNA) where: Base-Base interactions energy: -591.400 where: short stacking energy: -262.821 Base-Backbone interact. energy: -1.514 local terms energy: -272.695447 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 728 Temperature: 1.250000 Total energy: -829.480484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.480484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.981161 (E_RNA) where: Base-Base interactions energy: -568.850 where: short stacking energy: -237.280 Base-Backbone interact. energy: 0.043 local terms energy: -261.173278 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 728 Temperature: 1.300000 Total energy: -699.543329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.543329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.497708 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -177.786 Base-Backbone interact. energy: -1.395 local terms energy: -266.721326 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 728 Temperature: 1.350000 Total energy: -674.665227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.665227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.176658 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -189.824 Base-Backbone interact. energy: 1.132 local terms energy: -226.848848 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 729 Temperature: 0.900000 Total energy: -1218.786614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.786614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.351203 (E_RNA) where: Base-Base interactions energy: -829.749 where: short stacking energy: -362.420 Base-Backbone interact. energy: -0.571 local terms energy: -389.031262 where: bonds (distance) C4'-P energy: -75.167 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 729 Temperature: 0.950000 Total energy: -1214.425549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.425549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.100793 (E_RNA) where: Base-Base interactions energy: -835.224 where: short stacking energy: -378.179 Base-Backbone interact. energy: -0.373 local terms energy: -379.503605 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -86.106 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -119.684 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 729 Temperature: 1.000000 Total energy: -1097.139734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.139734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.676794 (E_RNA) where: Base-Base interactions energy: -750.726 where: short stacking energy: -307.919 Base-Backbone interact. energy: -3.414 local terms energy: -344.536766 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -70.010 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 729 Temperature: 1.050000 Total energy: -1077.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.365792 (E_RNA) where: Base-Base interactions energy: -731.276 where: short stacking energy: -310.315 Base-Backbone interact. energy: -1.582 local terms energy: -344.507743 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -95.776 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 729 Temperature: 1.100000 Total energy: -1035.810733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.810733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.490013 (E_RNA) where: Base-Base interactions energy: -703.179 where: short stacking energy: -305.526 Base-Backbone interact. energy: -1.240 local terms energy: -332.070852 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 729 Temperature: 1.150000 Total energy: -970.550536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.550536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.924202 (E_RNA) where: Base-Base interactions energy: -659.245 where: short stacking energy: -277.418 Base-Backbone interact. energy: -0.834 local terms energy: -310.844946 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 729 Temperature: 1.200000 Total energy: -836.155948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.155948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.063317 (E_RNA) where: Base-Base interactions energy: -530.734 where: short stacking energy: -228.337 Base-Backbone interact. energy: -1.316 local terms energy: -305.013545 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 729 Temperature: 1.250000 Total energy: -789.479160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.479160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.737363 (E_RNA) where: Base-Base interactions energy: -519.649 where: short stacking energy: -213.349 Base-Backbone interact. energy: 0.340 local terms energy: -270.428051 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 729 Temperature: 1.300000 Total energy: -728.941290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.456621 (E_RNA) where: Base-Base interactions energy: -468.938 where: short stacking energy: -214.329 Base-Backbone interact. energy: -3.156 local terms energy: -258.362652 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 729 Temperature: 1.350000 Total energy: -679.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.082989 (E_RNA) where: Base-Base interactions energy: -456.176 where: short stacking energy: -205.879 Base-Backbone interact. energy: -1.197 local terms energy: -225.710088 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 730 Temperature: 0.900000 Total energy: -1210.265905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.265905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.657444 (E_RNA) where: Base-Base interactions energy: -820.794 where: short stacking energy: -362.466 Base-Backbone interact. energy: -1.834 local terms energy: -388.030106 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -67.186 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 730 Temperature: 0.950000 Total energy: -1209.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.000749 (E_RNA) where: Base-Base interactions energy: -836.536 where: short stacking energy: -357.532 Base-Backbone interact. energy: -1.189 local terms energy: -372.275814 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 730 Temperature: 1.000000 Total energy: -1127.213228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.213228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.200984 (E_RNA) where: Base-Base interactions energy: -753.846 where: short stacking energy: -324.818 Base-Backbone interact. energy: -0.901 local terms energy: -373.454570 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -108.396 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 730 Temperature: 1.050000 Total energy: -1054.109727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.109727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.511862 (E_RNA) where: Base-Base interactions energy: -734.821 where: short stacking energy: -307.075 Base-Backbone interact. energy: 0.025 local terms energy: -319.715116 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -90.317 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 730 Temperature: 1.100000 Total energy: -999.480684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.480684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.225472 (E_RNA) where: Base-Base interactions energy: -673.639 where: short stacking energy: -278.210 Base-Backbone interact. energy: 0.933 local terms energy: -327.519058 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 730 Temperature: 1.150000 Total energy: -977.434320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.434320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.503638 (E_RNA) where: Base-Base interactions energy: -638.064 where: short stacking energy: -269.252 Base-Backbone interact. energy: 1.336 local terms energy: -341.775382 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -76.913 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 730 Temperature: 1.200000 Total energy: -848.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.625686 (E_RNA) where: Base-Base interactions energy: -586.338 where: short stacking energy: -249.280 Base-Backbone interact. energy: -0.953 local terms energy: -262.335252 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 730 Temperature: 1.250000 Total energy: -809.941204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.397167 (E_RNA) where: Base-Base interactions energy: -542.204 where: short stacking energy: -221.273 Base-Backbone interact. energy: -1.160 local terms energy: -267.033107 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 730 Temperature: 1.300000 Total energy: -707.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.191455 (E_RNA) where: Base-Base interactions energy: -471.038 where: short stacking energy: -205.209 Base-Backbone interact. energy: 0.077 local terms energy: -237.230721 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 730 Temperature: 1.350000 Total energy: -651.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.696620 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -188.579 Base-Backbone interact. energy: 0.858 local terms energy: -223.594309 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 731 Temperature: 0.900000 Total energy: -1215.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.370666 (E_RNA) where: Base-Base interactions energy: -832.575 where: short stacking energy: -350.611 Base-Backbone interact. energy: -2.069 local terms energy: -381.727417 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 731 Temperature: 0.950000 Total energy: -1203.434098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.434098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.956167 (E_RNA) where: Base-Base interactions energy: -828.095 where: short stacking energy: -355.009 Base-Backbone interact. energy: -1.377 local terms energy: -374.484931 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -117.357 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 731 Temperature: 1.000000 Total energy: -1156.411962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.411962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.662476 (E_RNA) where: Base-Base interactions energy: -780.615 where: short stacking energy: -348.409 Base-Backbone interact. energy: -0.737 local terms energy: -375.310634 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -110.707 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 731 Temperature: 1.050000 Total energy: -1078.162911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.877964 (E_RNA) where: Base-Base interactions energy: -736.471 where: short stacking energy: -304.083 Base-Backbone interact. energy: -1.698 local terms energy: -340.708824 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -93.513 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 731 Temperature: 1.100000 Total energy: -1013.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.213557 (E_RNA) where: Base-Base interactions energy: -688.548 where: short stacking energy: -310.846 Base-Backbone interact. energy: 0.809 local terms energy: -326.474905 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 731 Temperature: 1.150000 Total energy: -982.442429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.442429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.099143 (E_RNA) where: Base-Base interactions energy: -672.151 where: short stacking energy: -294.104 Base-Backbone interact. energy: -0.886 local terms energy: -310.062671 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 731 Temperature: 1.200000 Total energy: -867.129314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.129314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.625659 (E_RNA) where: Base-Base interactions energy: -573.675 where: short stacking energy: -254.660 Base-Backbone interact. energy: 0.109 local terms energy: -296.059786 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -62.925 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 731 Temperature: 1.250000 Total energy: -831.411665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.411665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.239763 (E_RNA) where: Base-Base interactions energy: -554.739 where: short stacking energy: -230.018 Base-Backbone interact. energy: -1.134 local terms energy: -276.366630 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 731 Temperature: 1.300000 Total energy: -698.850238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.850238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.579466 (E_RNA) where: Base-Base interactions energy: -467.625 where: short stacking energy: -193.993 Base-Backbone interact. energy: -1.383 local terms energy: -231.570920 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 731 Temperature: 1.350000 Total energy: -666.658043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.658043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.852838 (E_RNA) where: Base-Base interactions energy: -390.023 where: short stacking energy: -172.351 Base-Backbone interact. energy: 0.057 local terms energy: -278.887737 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 732 Temperature: 0.900000 Total energy: -1207.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.866696 (E_RNA) where: Base-Base interactions energy: -820.996 where: short stacking energy: -360.137 Base-Backbone interact. energy: -0.549 local terms energy: -387.321297 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -110.891 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 732 Temperature: 0.950000 Total energy: -1208.647938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.647938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.968045 (E_RNA) where: Base-Base interactions energy: -832.961 where: short stacking energy: -343.957 Base-Backbone interact. energy: -1.204 local terms energy: -374.803013 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 732 Temperature: 1.000000 Total energy: -1152.753418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.753418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.971506 (E_RNA) where: Base-Base interactions energy: -785.115 where: short stacking energy: -354.356 Base-Backbone interact. energy: 0.312 local terms energy: -369.169159 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -83.210 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -109.528 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 732 Temperature: 1.050000 Total energy: -1066.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.167480 (E_RNA) where: Base-Base interactions energy: -755.607 where: short stacking energy: -312.725 Base-Backbone interact. energy: 0.244 local terms energy: -311.804532 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -95.011 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 732 Temperature: 1.100000 Total energy: -1027.685910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.685910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.159567 (E_RNA) where: Base-Base interactions energy: -693.712 where: short stacking energy: -305.083 Base-Backbone interact. energy: 0.613 local terms energy: -335.059751 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -88.115 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 732 Temperature: 1.150000 Total energy: -1017.200623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.200623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.486237 (E_RNA) where: Base-Base interactions energy: -687.221 where: short stacking energy: -310.025 Base-Backbone interact. energy: 1.981 local terms energy: -332.245930 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 732 Temperature: 1.200000 Total energy: -853.987218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.987218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.017768 (E_RNA) where: Base-Base interactions energy: -581.488 where: short stacking energy: -254.100 Base-Backbone interact. energy: -1.557 local terms energy: -271.973247 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 732 Temperature: 1.250000 Total energy: -788.399101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.399101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.391526 (E_RNA) where: Base-Base interactions energy: -524.062 where: short stacking energy: -219.739 Base-Backbone interact. energy: 0.405 local terms energy: -265.733745 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 732 Temperature: 1.300000 Total energy: -703.388340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.388340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.318233 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -205.625 Base-Backbone interact. energy: 0.415 local terms energy: -251.605689 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 732 Temperature: 1.350000 Total energy: -683.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.764479 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -187.465 Base-Backbone interact. energy: 0.672 local terms energy: -241.679874 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 733 Temperature: 0.900000 Total energy: -1206.960449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.960449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.198469 (E_RNA) where: Base-Base interactions energy: -827.210 where: short stacking energy: -367.670 Base-Backbone interact. energy: -1.331 local terms energy: -378.657160 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -112.199 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 733 Temperature: 0.950000 Total energy: -1205.398963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.398963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.631632 (E_RNA) where: Base-Base interactions energy: -821.505 where: short stacking energy: -353.862 Base-Backbone interact. energy: -0.517 local terms energy: -383.609544 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -83.022 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -107.523 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 733 Temperature: 1.000000 Total energy: -1120.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.890025 (E_RNA) where: Base-Base interactions energy: -763.163 where: short stacking energy: -323.017 Base-Backbone interact. energy: -0.146 local terms energy: -357.581222 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -67.042 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -105.481 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 733 Temperature: 1.050000 Total energy: -1079.774572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.774572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.178687 (E_RNA) where: Base-Base interactions energy: -730.941 where: short stacking energy: -302.508 Base-Backbone interact. energy: -0.039 local terms energy: -349.197953 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 733 Temperature: 1.100000 Total energy: -1019.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.293864 (E_RNA) where: Base-Base interactions energy: -690.960 where: short stacking energy: -296.979 Base-Backbone interact. energy: -0.641 local terms energy: -327.692120 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -88.277 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 733 Temperature: 1.150000 Total energy: -993.105589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.105589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.375029 (E_RNA) where: Base-Base interactions energy: -672.635 where: short stacking energy: -285.505 Base-Backbone interact. energy: -0.918 local terms energy: -320.821887 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 733 Temperature: 1.200000 Total energy: -863.439268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.439268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.874967 (E_RNA) where: Base-Base interactions energy: -576.609 where: short stacking energy: -254.351 Base-Backbone interact. energy: -1.488 local terms energy: -285.777791 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 733 Temperature: 1.250000 Total energy: -794.000226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.000226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.212693 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -216.196 Base-Backbone interact. energy: 0.649 local terms energy: -273.707968 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 733 Temperature: 1.300000 Total energy: -714.486597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.486597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.439611 (E_RNA) where: Base-Base interactions energy: -467.097 where: short stacking energy: -209.576 Base-Backbone interact. energy: -1.525 local terms energy: -246.817353 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 733 Temperature: 1.350000 Total energy: -675.791290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.791290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.841182 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -178.056 Base-Backbone interact. energy: -1.764 local terms energy: -235.299890 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 734 Temperature: 0.900000 Total energy: -1225.692884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.692884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.185898 (E_RNA) where: Base-Base interactions energy: -824.326 where: short stacking energy: -361.013 Base-Backbone interact. energy: 0.351 local terms energy: -402.211087 where: bonds (distance) C4'-P energy: -74.527 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -115.325 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 734 Temperature: 0.950000 Total energy: -1215.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.093603 (E_RNA) where: Base-Base interactions energy: -835.312 where: short stacking energy: -362.436 Base-Backbone interact. energy: -0.648 local terms energy: -380.134183 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -114.608 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 734 Temperature: 1.000000 Total energy: -1133.086580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.086580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.182932 (E_RNA) where: Base-Base interactions energy: -769.261 where: short stacking energy: -340.105 Base-Backbone interact. energy: -2.955 local terms energy: -361.966975 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -105.754 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 734 Temperature: 1.050000 Total energy: -1069.276416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.276416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.533163 (E_RNA) where: Base-Base interactions energy: -742.345 where: short stacking energy: -316.923 Base-Backbone interact. energy: 2.492 local terms energy: -329.680049 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -88.828 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 734 Temperature: 1.100000 Total energy: -1018.931122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.533846 (E_RNA) where: Base-Base interactions energy: -705.522 where: short stacking energy: -302.896 Base-Backbone interact. energy: 0.081 local terms energy: -314.092965 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 734 Temperature: 1.150000 Total energy: -973.803814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.803814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.500949 (E_RNA) where: Base-Base interactions energy: -668.870 where: short stacking energy: -291.406 Base-Backbone interact. energy: -0.876 local terms energy: -304.754428 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 734 Temperature: 1.200000 Total energy: -825.104863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.104863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.102830 (E_RNA) where: Base-Base interactions energy: -551.351 where: short stacking energy: -242.203 Base-Backbone interact. energy: -1.506 local terms energy: -273.246174 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 734 Temperature: 1.250000 Total energy: -822.224132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.224132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.825519 (E_RNA) where: Base-Base interactions energy: -537.649 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.352 local terms energy: -284.824512 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 734 Temperature: 1.300000 Total energy: -710.777261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.777261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.402683 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.362 local terms energy: -249.727828 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 734 Temperature: 1.350000 Total energy: -690.033478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.033478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.230591 (E_RNA) where: Base-Base interactions energy: -452.650 where: short stacking energy: -206.146 Base-Backbone interact. energy: -1.876 local terms energy: -236.704013 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 735 Temperature: 0.900000 Total energy: -1239.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.908538 (E_RNA) where: Base-Base interactions energy: -843.107 where: short stacking energy: -357.940 Base-Backbone interact. energy: -1.355 local terms energy: -396.446266 where: bonds (distance) C4'-P energy: -69.825 bonds (distance) P-C4' energy: -83.275 flat angles C4'-P-C4' energy: -77.462 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -110.932 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 735 Temperature: 0.950000 Total energy: -1211.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.594379 (E_RNA) where: Base-Base interactions energy: -837.063 where: short stacking energy: -374.282 Base-Backbone interact. energy: -1.418 local terms energy: -374.112742 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -116.983 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 735 Temperature: 1.000000 Total energy: -1117.362723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.362723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.095768 (E_RNA) where: Base-Base interactions energy: -752.672 where: short stacking energy: -331.751 Base-Backbone interact. energy: -0.554 local terms energy: -364.869522 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -100.972 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 735 Temperature: 1.050000 Total energy: -1070.118907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.118907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.308555 (E_RNA) where: Base-Base interactions energy: -732.213 where: short stacking energy: -319.504 Base-Backbone interact. energy: -2.313 local terms energy: -336.783246 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -97.017 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 735 Temperature: 1.100000 Total energy: -1014.164236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.164236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.653229 (E_RNA) where: Base-Base interactions energy: -683.043 where: short stacking energy: -318.665 Base-Backbone interact. energy: 1.073 local terms energy: -332.683338 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 735 Temperature: 1.150000 Total energy: -973.580352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.580352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.972697 (E_RNA) where: Base-Base interactions energy: -662.052 where: short stacking energy: -272.310 Base-Backbone interact. energy: 2.190 local terms energy: -314.111445 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -68.939 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 735 Temperature: 1.200000 Total energy: -809.334136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.334136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.220491 (E_RNA) where: Base-Base interactions energy: -520.731 where: short stacking energy: -226.480 Base-Backbone interact. energy: -0.443 local terms energy: -289.046985 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 735 Temperature: 1.250000 Total energy: -785.027226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.027226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.879339 (E_RNA) where: Base-Base interactions energy: -503.059 where: short stacking energy: -203.911 Base-Backbone interact. energy: -0.511 local terms energy: -282.308944 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 735 Temperature: 1.300000 Total energy: -704.595084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.595084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.925876 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -190.655 Base-Backbone interact. energy: -1.215 local terms energy: -239.318027 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 735 Temperature: 1.350000 Total energy: -691.094946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.094946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.484727 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -193.603 Base-Backbone interact. energy: 0.775 local terms energy: -246.961113 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 736 Temperature: 0.900000 Total energy: -1239.650957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.650957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.296690 (E_RNA) where: Base-Base interactions energy: -849.699 where: short stacking energy: -369.082 Base-Backbone interact. energy: -0.840 local terms energy: -389.757871 where: bonds (distance) C4'-P energy: -74.455 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -114.041 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 736 Temperature: 0.950000 Total energy: -1196.517349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.517349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.014125 (E_RNA) where: Base-Base interactions energy: -813.331 where: short stacking energy: -355.722 Base-Backbone interact. energy: 0.965 local terms energy: -384.648593 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -76.758 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 736 Temperature: 1.000000 Total energy: -1122.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.707102 (E_RNA) where: Base-Base interactions energy: -762.017 where: short stacking energy: -311.425 Base-Backbone interact. energy: -1.220 local terms energy: -359.470259 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 736 Temperature: 1.050000 Total energy: -1082.185946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.185946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.573343 (E_RNA) where: Base-Base interactions energy: -733.142 where: short stacking energy: -300.526 Base-Backbone interact. energy: 0.190 local terms energy: -349.621955 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 736 Temperature: 1.100000 Total energy: -979.871110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.871110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.395519 (E_RNA) where: Base-Base interactions energy: -658.633 where: short stacking energy: -276.817 Base-Backbone interact. energy: -1.499 local terms energy: -320.263654 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 736 Temperature: 1.150000 Total energy: -951.163032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.163032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.483558 (E_RNA) where: Base-Base interactions energy: -642.012 where: short stacking energy: -271.202 Base-Backbone interact. energy: -0.166 local terms energy: -309.306082 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -75.694 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 736 Temperature: 1.200000 Total energy: -852.757682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.757682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.654737 (E_RNA) where: Base-Base interactions energy: -570.134 where: short stacking energy: -251.717 Base-Backbone interact. energy: -0.917 local terms energy: -282.603146 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 736 Temperature: 1.250000 Total energy: -815.650047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.242201 (E_RNA) where: Base-Base interactions energy: -558.633 where: short stacking energy: -240.845 Base-Backbone interact. energy: 1.539 local terms energy: -259.147991 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 736 Temperature: 1.300000 Total energy: -749.034377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.034377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.578847 (E_RNA) where: Base-Base interactions energy: -488.392 where: short stacking energy: -208.086 Base-Backbone interact. energy: -0.445 local terms energy: -261.741930 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 736 Temperature: 1.350000 Total energy: -670.579170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.579170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.359930 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -190.510 Base-Backbone interact. energy: 0.188 local terms energy: -233.722601 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 737 Temperature: 0.900000 Total energy: -1256.622392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.622392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.637789 (E_RNA) where: Base-Base interactions energy: -848.315 where: short stacking energy: -375.744 Base-Backbone interact. energy: -1.440 local terms energy: -407.882496 where: bonds (distance) C4'-P energy: -76.425 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 737 Temperature: 0.950000 Total energy: -1221.752098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.752098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.509641 (E_RNA) where: Base-Base interactions energy: -845.026 where: short stacking energy: -369.752 Base-Backbone interact. energy: 2.466 local terms energy: -379.949551 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 737 Temperature: 1.000000 Total energy: -1116.825010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.825010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.475842 (E_RNA) where: Base-Base interactions energy: -773.358 where: short stacking energy: -306.811 Base-Backbone interact. energy: -1.489 local terms energy: -342.629146 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -89.867 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 737 Temperature: 1.050000 Total energy: -1060.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.109138 (E_RNA) where: Base-Base interactions energy: -727.397 where: short stacking energy: -311.650 Base-Backbone interact. energy: 3.970 local terms energy: -337.682202 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -90.392 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 737 Temperature: 1.100000 Total energy: -972.096181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.096181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.732276 (E_RNA) where: Base-Base interactions energy: -646.376 where: short stacking energy: -259.691 Base-Backbone interact. energy: -0.581 local terms energy: -325.775627 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 737 Temperature: 1.150000 Total energy: -990.280909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.092479 (E_RNA) where: Base-Base interactions energy: -683.480 where: short stacking energy: -292.884 Base-Backbone interact. energy: -0.513 local terms energy: -307.099018 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 737 Temperature: 1.200000 Total energy: -824.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.649401 (E_RNA) where: Base-Base interactions energy: -523.540 where: short stacking energy: -240.821 Base-Backbone interact. energy: -0.503 local terms energy: -302.606009 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -62.983 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 737 Temperature: 1.250000 Total energy: -770.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.267304 (E_RNA) where: Base-Base interactions energy: -494.991 where: short stacking energy: -230.501 Base-Backbone interact. energy: -2.107 local terms energy: -274.169417 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 737 Temperature: 1.300000 Total energy: -735.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.184468 (E_RNA) where: Base-Base interactions energy: -473.606 where: short stacking energy: -222.524 Base-Backbone interact. energy: 0.102 local terms energy: -263.680182 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 737 Temperature: 1.350000 Total energy: -655.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.566682 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -187.847 Base-Backbone interact. energy: -1.953 local terms energy: -232.784621 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 738 Temperature: 0.900000 Total energy: -1242.194186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.194186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.530190 (E_RNA) where: Base-Base interactions energy: -865.605 where: short stacking energy: -361.657 Base-Backbone interact. energy: -0.815 local terms energy: -376.109780 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -81.938 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -111.258 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 738 Temperature: 0.950000 Total energy: -1206.026749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.026749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.779885 (E_RNA) where: Base-Base interactions energy: -824.353 where: short stacking energy: -348.707 Base-Backbone interact. energy: -0.010 local terms energy: -382.417812 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -117.232 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 738 Temperature: 1.000000 Total energy: -1144.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.334153 (E_RNA) where: Base-Base interactions energy: -789.994 where: short stacking energy: -339.286 Base-Backbone interact. energy: -0.584 local terms energy: -354.755607 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 738 Temperature: 1.050000 Total energy: -1053.786248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.786248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.070320 (E_RNA) where: Base-Base interactions energy: -703.300 where: short stacking energy: -300.727 Base-Backbone interact. energy: -1.283 local terms energy: -350.487153 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 738 Temperature: 1.100000 Total energy: -988.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.921079 (E_RNA) where: Base-Base interactions energy: -660.704 where: short stacking energy: -290.902 Base-Backbone interact. energy: -1.445 local terms energy: -326.772076 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -86.998 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 738 Temperature: 1.150000 Total energy: -974.564122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.564122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.241027 (E_RNA) where: Base-Base interactions energy: -658.553 where: short stacking energy: -287.041 Base-Backbone interact. energy: -0.491 local terms energy: -316.197041 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 738 Temperature: 1.200000 Total energy: -852.780058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.780058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.576697 (E_RNA) where: Base-Base interactions energy: -576.720 where: short stacking energy: -240.969 Base-Backbone interact. energy: -0.179 local terms energy: -276.677408 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 738 Temperature: 1.250000 Total energy: -760.326538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.326538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.097194 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -211.144 Base-Backbone interact. energy: -1.285 local terms energy: -275.259606 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 738 Temperature: 1.300000 Total energy: -715.062824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.890760 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -195.525 Base-Backbone interact. energy: -1.662 local terms energy: -281.099005 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -70.464 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 738 Temperature: 1.350000 Total energy: -689.203391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.203391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.630131 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -208.220 Base-Backbone interact. energy: 0.528 local terms energy: -253.717604 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 739 Temperature: 0.900000 Total energy: -1237.469717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.469717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.829551 (E_RNA) where: Base-Base interactions energy: -861.550 where: short stacking energy: -358.922 Base-Backbone interact. energy: -0.722 local terms energy: -375.557621 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 739 Temperature: 0.950000 Total energy: -1205.622054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.622054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.064989 (E_RNA) where: Base-Base interactions energy: -823.584 where: short stacking energy: -365.129 Base-Backbone interact. energy: -0.474 local terms energy: -382.006845 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -116.296 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 739 Temperature: 1.000000 Total energy: -1136.060865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.060865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.780715 (E_RNA) where: Base-Base interactions energy: -754.194 where: short stacking energy: -333.859 Base-Backbone interact. energy: -0.676 local terms energy: -381.911076 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: -104.870 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 739 Temperature: 1.050000 Total energy: -1075.346304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.346304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.710149 (E_RNA) where: Base-Base interactions energy: -715.433 where: short stacking energy: -308.181 Base-Backbone interact. energy: 0.137 local terms energy: -360.414177 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -94.830 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 739 Temperature: 1.100000 Total energy: -966.675468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.299515 (E_RNA) where: Base-Base interactions energy: -641.242 where: short stacking energy: -288.462 Base-Backbone interact. energy: -1.294 local terms energy: -324.763520 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 739 Temperature: 1.150000 Total energy: -978.917214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.917214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.822828 (E_RNA) where: Base-Base interactions energy: -651.443 where: short stacking energy: -273.464 Base-Backbone interact. energy: -0.762 local terms energy: -327.618192 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 739 Temperature: 1.200000 Total energy: -846.489771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.489771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.083224 (E_RNA) where: Base-Base interactions energy: -539.775 where: short stacking energy: -239.443 Base-Backbone interact. energy: -1.035 local terms energy: -306.272676 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 739 Temperature: 1.250000 Total energy: -748.876872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.876872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.290945 (E_RNA) where: Base-Base interactions energy: -486.938 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.773 local terms energy: -262.579484 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 739 Temperature: 1.300000 Total energy: -691.163513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.163513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.047034 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -181.649 Base-Backbone interact. energy: -1.339 local terms energy: -275.830344 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 739 Temperature: 1.350000 Total energy: -741.272891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.272891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.933286 (E_RNA) where: Base-Base interactions energy: -490.817 where: short stacking energy: -197.701 Base-Backbone interact. energy: 0.161 local terms energy: -251.276868 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 740 Temperature: 0.900000 Total energy: -1215.680652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.680652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.067350 (E_RNA) where: Base-Base interactions energy: -829.377 where: short stacking energy: -344.446 Base-Backbone interact. energy: 1.197 local terms energy: -387.886888 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -115.102 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 740 Temperature: 0.950000 Total energy: -1195.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.629294 (E_RNA) where: Base-Base interactions energy: -815.321 where: short stacking energy: -358.482 Base-Backbone interact. energy: -0.144 local terms energy: -381.164483 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -121.564 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 740 Temperature: 1.000000 Total energy: -1129.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.908716 (E_RNA) where: Base-Base interactions energy: -762.251 where: short stacking energy: -338.055 Base-Backbone interact. energy: -2.540 local terms energy: -365.118419 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -100.216 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 740 Temperature: 1.050000 Total energy: -1074.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.003900 (E_RNA) where: Base-Base interactions energy: -723.065 where: short stacking energy: -326.892 Base-Backbone interact. energy: -0.418 local terms energy: -351.520979 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -107.855 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 740 Temperature: 1.100000 Total energy: -998.552421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.552421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.487259 (E_RNA) where: Base-Base interactions energy: -672.766 where: short stacking energy: -298.174 Base-Backbone interact. energy: 0.586 local terms energy: -327.307870 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 740 Temperature: 1.150000 Total energy: -982.589873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.589873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.754997 (E_RNA) where: Base-Base interactions energy: -658.408 where: short stacking energy: -302.215 Base-Backbone interact. energy: -0.773 local terms energy: -324.573994 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -98.754 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 740 Temperature: 1.200000 Total energy: -827.008984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.008984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.220818 (E_RNA) where: Base-Base interactions energy: -540.491 where: short stacking energy: -233.364 Base-Backbone interact. energy: 1.072 local terms energy: -288.801395 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 740 Temperature: 1.250000 Total energy: -747.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.920387 (E_RNA) where: Base-Base interactions energy: -483.060 where: short stacking energy: -208.906 Base-Backbone interact. energy: -2.816 local terms energy: -268.043788 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 740 Temperature: 1.300000 Total energy: -729.490871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.490871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.932695 (E_RNA) where: Base-Base interactions energy: -453.776 where: short stacking energy: -206.753 Base-Backbone interact. energy: 0.206 local terms energy: -277.362670 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 740 Temperature: 1.350000 Total energy: -657.450276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.450276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.683751 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -185.552 Base-Backbone interact. energy: -1.778 local terms energy: -230.677903 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 741 Temperature: 0.900000 Total energy: -1232.564519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.564519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.043993 (E_RNA) where: Base-Base interactions energy: -837.007 where: short stacking energy: -365.105 Base-Backbone interact. energy: -1.015 local terms energy: -395.022238 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -117.627 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 741 Temperature: 0.950000 Total energy: -1199.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.518326 (E_RNA) where: Base-Base interactions energy: -848.147 where: short stacking energy: -360.845 Base-Backbone interact. energy: 0.257 local terms energy: -351.628177 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -107.165 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 741 Temperature: 1.000000 Total energy: -1135.023939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.023939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.304227 (E_RNA) where: Base-Base interactions energy: -769.730 where: short stacking energy: -333.648 Base-Backbone interact. energy: -0.972 local terms energy: -364.601700 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -74.686 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -103.678 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 741 Temperature: 1.050000 Total energy: -1013.055633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.055633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.737527 (E_RNA) where: Base-Base interactions energy: -678.417 where: short stacking energy: -300.901 Base-Backbone interact. energy: 2.607 local terms energy: -337.927395 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -91.769 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 741 Temperature: 1.100000 Total energy: -1034.519952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.519952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.089699 (E_RNA) where: Base-Base interactions energy: -700.593 where: short stacking energy: -291.962 Base-Backbone interact. energy: 0.234 local terms energy: -334.730950 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -76.037 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -90.391 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 741 Temperature: 1.150000 Total energy: -967.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.085115 (E_RNA) where: Base-Base interactions energy: -657.902 where: short stacking energy: -283.177 Base-Backbone interact. energy: -1.053 local terms energy: -309.130079 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 741 Temperature: 1.200000 Total energy: -824.416615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.416615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.056230 (E_RNA) where: Base-Base interactions energy: -541.858 where: short stacking energy: -241.997 Base-Backbone interact. energy: -0.562 local terms energy: -282.636232 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 741 Temperature: 1.250000 Total energy: -759.219599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.219599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.820590 (E_RNA) where: Base-Base interactions energy: -507.624 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.696 local terms energy: -252.500662 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 741 Temperature: 1.300000 Total energy: -697.740320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.740320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688808 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -177.147 Base-Backbone interact. energy: 1.611 local terms energy: -274.521238 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 741 Temperature: 1.350000 Total energy: -667.963416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.963416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.680339 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -178.333 Base-Backbone interact. energy: 0.595 local terms energy: -256.841526 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 742 Temperature: 0.900000 Total energy: -1213.817890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.817890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.475048 (E_RNA) where: Base-Base interactions energy: -835.052 where: short stacking energy: -362.311 Base-Backbone interact. energy: -0.789 local terms energy: -378.633507 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 742 Temperature: 0.950000 Total energy: -1213.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.361654 (E_RNA) where: Base-Base interactions energy: -837.524 where: short stacking energy: -356.902 Base-Backbone interact. energy: 0.567 local terms energy: -377.403966 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -75.889 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -117.007 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 742 Temperature: 1.000000 Total energy: -1136.192471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.192471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.828420 (E_RNA) where: Base-Base interactions energy: -774.020 where: short stacking energy: -328.825 Base-Backbone interact. energy: -1.328 local terms energy: -361.480313 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 742 Temperature: 1.050000 Total energy: -1020.836619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.836619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.384728 (E_RNA) where: Base-Base interactions energy: -681.147 where: short stacking energy: -291.877 Base-Backbone interact. energy: -0.854 local terms energy: -339.383935 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 742 Temperature: 1.100000 Total energy: -1020.867021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.867021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.295500 (E_RNA) where: Base-Base interactions energy: -704.222 where: short stacking energy: -302.851 Base-Backbone interact. energy: -0.773 local terms energy: -316.299967 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 742 Temperature: 1.150000 Total energy: -981.941077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.941077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.745996 (E_RNA) where: Base-Base interactions energy: -644.233 where: short stacking energy: -290.347 Base-Backbone interact. energy: -0.716 local terms energy: -337.796741 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -86.414 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 742 Temperature: 1.200000 Total energy: -825.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.225435 (E_RNA) where: Base-Base interactions energy: -537.166 where: short stacking energy: -233.786 Base-Backbone interact. energy: -0.318 local terms energy: -290.741606 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 742 Temperature: 1.250000 Total energy: -762.288254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.355281 (E_RNA) where: Base-Base interactions energy: -493.702 where: short stacking energy: -229.821 Base-Backbone interact. energy: -1.201 local terms energy: -269.452640 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 742 Temperature: 1.300000 Total energy: -697.375854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.375854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543008 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -203.939 Base-Backbone interact. energy: 1.531 local terms energy: -245.574083 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 742 Temperature: 1.350000 Total energy: -670.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.157408 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -194.352 Base-Backbone interact. energy: -1.622 local terms energy: -240.679238 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 743 Temperature: 0.900000 Total energy: -1233.568028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.568028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.920733 (E_RNA) where: Base-Base interactions energy: -846.450 where: short stacking energy: -363.304 Base-Backbone interact. energy: -1.147 local terms energy: -386.323367 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -106.856 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 743 Temperature: 0.950000 Total energy: -1206.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.932840 (E_RNA) where: Base-Base interactions energy: -818.019 where: short stacking energy: -349.491 Base-Backbone interact. energy: 0.824 local terms energy: -389.738214 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -89.533 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -111.378 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 743 Temperature: 1.000000 Total energy: -1132.338479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.338479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.087657 (E_RNA) where: Base-Base interactions energy: -782.517 where: short stacking energy: -348.578 Base-Backbone interact. energy: -1.138 local terms energy: -349.432237 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -100.766 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 743 Temperature: 1.050000 Total energy: -1031.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.629499 (E_RNA) where: Base-Base interactions energy: -704.703 where: short stacking energy: -296.753 Base-Backbone interact. energy: 2.344 local terms energy: -330.270304 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -87.325 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 743 Temperature: 1.100000 Total energy: -1009.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.746257 (E_RNA) where: Base-Base interactions energy: -681.916 where: short stacking energy: -287.312 Base-Backbone interact. energy: -1.493 local terms energy: -327.336985 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 743 Temperature: 1.150000 Total energy: -975.874757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.874757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.406853 (E_RNA) where: Base-Base interactions energy: -654.888 where: short stacking energy: -275.536 Base-Backbone interact. energy: -0.862 local terms energy: -320.657814 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 743 Temperature: 1.200000 Total energy: -841.501059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.501059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.673057 (E_RNA) where: Base-Base interactions energy: -557.763 where: short stacking energy: -240.095 Base-Backbone interact. energy: 0.554 local terms energy: -285.464142 where: bonds (distance) C4'-P energy: -69.175 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -66.648 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 743 Temperature: 1.250000 Total energy: -749.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.625059 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -210.905 Base-Backbone interact. energy: -1.934 local terms energy: -276.441990 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 743 Temperature: 1.300000 Total energy: -706.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.097894 (E_RNA) where: Base-Base interactions energy: -459.343 where: short stacking energy: -201.203 Base-Backbone interact. energy: -1.381 local terms energy: -246.373675 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 743 Temperature: 1.350000 Total energy: -673.848291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.848291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.506593 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -196.001 Base-Backbone interact. energy: 3.819 local terms energy: -244.436165 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 744 Temperature: 0.900000 Total energy: -1247.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.875452 (E_RNA) where: Base-Base interactions energy: -850.263 where: short stacking energy: -360.677 Base-Backbone interact. energy: 1.548 local terms energy: -399.159802 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -76.572 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -113.373 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 744 Temperature: 0.950000 Total energy: -1201.145556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.145556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.544396 (E_RNA) where: Base-Base interactions energy: -846.855 where: short stacking energy: -366.240 Base-Backbone interact. energy: -0.101 local terms energy: -354.588754 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -111.667 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 744 Temperature: 1.000000 Total energy: -1118.901015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.901015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.407887 (E_RNA) where: Base-Base interactions energy: -746.160 where: short stacking energy: -316.000 Base-Backbone interact. energy: 0.328 local terms energy: -373.576457 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -94.609 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 744 Temperature: 1.050000 Total energy: -1055.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.517564 (E_RNA) where: Base-Base interactions energy: -687.260 where: short stacking energy: -293.554 Base-Backbone interact. energy: -0.945 local terms energy: -368.312107 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -88.217 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 744 Temperature: 1.100000 Total energy: -952.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.001126 (E_RNA) where: Base-Base interactions energy: -666.121 where: short stacking energy: -282.866 Base-Backbone interact. energy: -0.055 local terms energy: -286.825822 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 744 Temperature: 1.150000 Total energy: -984.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.670745 (E_RNA) where: Base-Base interactions energy: -671.194 where: short stacking energy: -299.052 Base-Backbone interact. energy: -1.675 local terms energy: -311.802004 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 744 Temperature: 1.200000 Total energy: -822.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.285566 (E_RNA) where: Base-Base interactions energy: -559.980 where: short stacking energy: -237.217 Base-Backbone interact. energy: -1.002 local terms energy: -262.303269 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 744 Temperature: 1.250000 Total energy: -753.021106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.021106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.325434 (E_RNA) where: Base-Base interactions energy: -492.116 where: short stacking energy: -234.654 Base-Backbone interact. energy: -0.515 local terms energy: -261.694541 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 744 Temperature: 1.300000 Total energy: -693.563531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.563531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.887586 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -186.468 Base-Backbone interact. energy: 0.099 local terms energy: -254.444146 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 744 Temperature: 1.350000 Total energy: -643.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.480266 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -164.996 Base-Backbone interact. energy: 1.194 local terms energy: -238.988271 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 745 Temperature: 0.900000 Total energy: -1218.732073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.732073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.633078 (E_RNA) where: Base-Base interactions energy: -834.367 where: short stacking energy: -358.660 Base-Backbone interact. energy: -2.360 local terms energy: -382.906494 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -108.724 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 745 Temperature: 0.950000 Total energy: -1222.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.749005 (E_RNA) where: Base-Base interactions energy: -842.217 where: short stacking energy: -354.760 Base-Backbone interact. energy: -0.749 local terms energy: -379.783235 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -113.023 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 745 Temperature: 1.000000 Total energy: -1118.896411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.896411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.808839 (E_RNA) where: Base-Base interactions energy: -744.237 where: short stacking energy: -331.081 Base-Backbone interact. energy: -0.712 local terms energy: -374.860192 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -71.532 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -106.815 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 745 Temperature: 1.050000 Total energy: -1065.408382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.408382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.700036 (E_RNA) where: Base-Base interactions energy: -710.270 where: short stacking energy: -321.180 Base-Backbone interact. energy: -0.739 local terms energy: -354.690785 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -100.146 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 745 Temperature: 1.100000 Total energy: -980.497745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.497745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.749747 (E_RNA) where: Base-Base interactions energy: -645.220 where: short stacking energy: -286.362 Base-Backbone interact. energy: -0.628 local terms energy: -334.901796 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 745 Temperature: 1.150000 Total energy: -955.838176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.838176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.392634 (E_RNA) where: Base-Base interactions energy: -641.191 where: short stacking energy: -281.348 Base-Backbone interact. energy: 0.101 local terms energy: -315.302404 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -83.451 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 745 Temperature: 1.200000 Total energy: -802.125695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.125695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.664800 (E_RNA) where: Base-Base interactions energy: -532.611 where: short stacking energy: -240.803 Base-Backbone interact. energy: 0.638 local terms energy: -272.692411 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 745 Temperature: 1.250000 Total energy: -742.252080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.252080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.955090 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.687 local terms energy: -295.091428 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 745 Temperature: 1.300000 Total energy: -688.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.733096 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -192.758 Base-Backbone interact. energy: -1.124 local terms energy: -247.780843 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 745 Temperature: 1.350000 Total energy: -658.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.916465 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -180.853 Base-Backbone interact. energy: 0.301 local terms energy: -245.227211 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 746 Temperature: 0.900000 Total energy: -1228.058738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.058738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.567401 (E_RNA) where: Base-Base interactions energy: -846.815 where: short stacking energy: -365.366 Base-Backbone interact. energy: -0.603 local terms energy: -381.149435 where: bonds (distance) C4'-P energy: -69.826 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -118.658 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 746 Temperature: 0.950000 Total energy: -1208.512605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.512605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.677472 (E_RNA) where: Base-Base interactions energy: -834.558 where: short stacking energy: -367.355 Base-Backbone interact. energy: -1.656 local terms energy: -372.462614 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -116.635 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 746 Temperature: 1.000000 Total energy: -1130.013811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.013811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.387337 (E_RNA) where: Base-Base interactions energy: -772.866 where: short stacking energy: -325.647 Base-Backbone interact. energy: 3.802 local terms energy: -361.323212 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -105.355 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 746 Temperature: 1.050000 Total energy: -1060.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.172352 (E_RNA) where: Base-Base interactions energy: -717.963 where: short stacking energy: -323.440 Base-Backbone interact. energy: -2.229 local terms energy: -340.980370 where: bonds (distance) C4'-P energy: -69.115 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -94.415 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 746 Temperature: 1.100000 Total energy: -997.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.964163 (E_RNA) where: Base-Base interactions energy: -662.124 where: short stacking energy: -296.192 Base-Backbone interact. energy: -0.601 local terms energy: -335.238835 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 746 Temperature: 1.150000 Total energy: -938.225306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.225306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.303365 (E_RNA) where: Base-Base interactions energy: -624.104 where: short stacking energy: -263.409 Base-Backbone interact. energy: 2.461 local terms energy: -317.660189 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 746 Temperature: 1.200000 Total energy: -814.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.798992 (E_RNA) where: Base-Base interactions energy: -547.435 where: short stacking energy: -249.338 Base-Backbone interact. energy: -0.140 local terms energy: -267.224738 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 746 Temperature: 1.250000 Total energy: -732.151261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.151261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.416203 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -210.756 Base-Backbone interact. energy: 0.092 local terms energy: -253.952908 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 746 Temperature: 1.300000 Total energy: -690.807940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.807940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.481005 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -193.803 Base-Backbone interact. energy: -1.285 local terms energy: -253.690896 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 746 Temperature: 1.350000 Total energy: -676.329764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.329764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.649483 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -192.632 Base-Backbone interact. energy: 0.453 local terms energy: -255.505025 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 747 Temperature: 0.900000 Total energy: -1224.104425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.104425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.382279 (E_RNA) where: Base-Base interactions energy: -830.057 where: short stacking energy: -366.871 Base-Backbone interact. energy: -1.731 local terms energy: -392.593824 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -81.781 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 747 Temperature: 0.950000 Total energy: -1207.297811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.297811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.709613 (E_RNA) where: Base-Base interactions energy: -816.998 where: short stacking energy: -359.789 Base-Backbone interact. energy: 0.622 local terms energy: -391.334276 where: bonds (distance) C4'-P energy: -73.241 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -114.590 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 747 Temperature: 1.000000 Total energy: -1137.195696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.195696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.497266 (E_RNA) where: Base-Base interactions energy: -785.589 where: short stacking energy: -325.354 Base-Backbone interact. energy: -1.464 local terms energy: -350.444885 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -93.762 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 747 Temperature: 1.050000 Total energy: -1102.726307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.726307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.069711 (E_RNA) where: Base-Base interactions energy: -759.839 where: short stacking energy: -317.765 Base-Backbone interact. energy: -0.346 local terms energy: -342.884627 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 747 Temperature: 1.100000 Total energy: -1044.412665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.412665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.061189 (E_RNA) where: Base-Base interactions energy: -703.105 where: short stacking energy: -299.172 Base-Backbone interact. energy: -2.322 local terms energy: -339.633953 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 747 Temperature: 1.150000 Total energy: -948.828424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.828424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.573733 (E_RNA) where: Base-Base interactions energy: -628.980 where: short stacking energy: -261.429 Base-Backbone interact. energy: 0.283 local terms energy: -320.876306 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 747 Temperature: 1.200000 Total energy: -813.961106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.952224 (E_RNA) where: Base-Base interactions energy: -532.055 where: short stacking energy: -235.639 Base-Backbone interact. energy: -1.729 local terms energy: -281.168154 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 747 Temperature: 1.250000 Total energy: -740.401864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.401864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506288 (E_RNA) where: Base-Base interactions energy: -490.232 where: short stacking energy: -228.084 Base-Backbone interact. energy: 3.213 local terms energy: -254.486584 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 747 Temperature: 1.300000 Total energy: -692.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.452839 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -202.833 Base-Backbone interact. energy: -0.430 local terms energy: -245.319915 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 747 Temperature: 1.350000 Total energy: -666.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.356244 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -174.264 Base-Backbone interact. energy: -1.703 local terms energy: -256.840615 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 748 Temperature: 0.900000 Total energy: -1232.598341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.807911 (E_RNA) where: Base-Base interactions energy: -836.833 where: short stacking energy: -366.573 Base-Backbone interact. energy: -0.379 local terms energy: -395.596430 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -76.246 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 748 Temperature: 0.950000 Total energy: -1211.774060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.774060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.110844 (E_RNA) where: Base-Base interactions energy: -822.177 where: short stacking energy: -370.896 Base-Backbone interact. energy: -0.466 local terms energy: -389.467904 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -78.141 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -120.824 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 748 Temperature: 1.000000 Total energy: -1122.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.959040 (E_RNA) where: Base-Base interactions energy: -777.906 where: short stacking energy: -330.546 Base-Backbone interact. energy: -1.450 local terms energy: -343.602973 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -100.572 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 748 Temperature: 1.050000 Total energy: -1105.993914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.993914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.601454 (E_RNA) where: Base-Base interactions energy: -774.677 where: short stacking energy: -330.280 Base-Backbone interact. energy: -1.660 local terms energy: -330.264232 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 748 Temperature: 1.100000 Total energy: -1071.451435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.451435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.680063 (E_RNA) where: Base-Base interactions energy: -736.558 where: short stacking energy: -307.981 Base-Backbone interact. energy: -2.436 local terms energy: -332.686411 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -55.033 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 748 Temperature: 1.150000 Total energy: -923.109670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.109670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.738595 (E_RNA) where: Base-Base interactions energy: -609.131 where: short stacking energy: -268.824 Base-Backbone interact. energy: -0.871 local terms energy: -313.736002 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -79.660 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 748 Temperature: 1.200000 Total energy: -848.605860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.760398 (E_RNA) where: Base-Base interactions energy: -557.680 where: short stacking energy: -227.968 Base-Backbone interact. energy: -2.121 local terms energy: -288.959275 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 748 Temperature: 1.250000 Total energy: -753.312708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.312708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.468586 (E_RNA) where: Base-Base interactions energy: -475.686 where: short stacking energy: -224.379 Base-Backbone interact. energy: -1.339 local terms energy: -277.443811 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 748 Temperature: 1.300000 Total energy: -695.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.890365 (E_RNA) where: Base-Base interactions energy: -449.324 where: short stacking energy: -186.827 Base-Backbone interact. energy: 3.504 local terms energy: -252.071089 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 748 Temperature: 1.350000 Total energy: -653.474429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.474429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.393356 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -181.918 Base-Backbone interact. energy: 0.648 local terms energy: -231.055377 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 749 Temperature: 0.900000 Total energy: -1234.211849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.211849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.037243 (E_RNA) where: Base-Base interactions energy: -860.403 where: short stacking energy: -365.435 Base-Backbone interact. energy: -0.822 local terms energy: -373.812374 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -111.916 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 749 Temperature: 0.950000 Total energy: -1210.355363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.355363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.510591 (E_RNA) where: Base-Base interactions energy: -826.013 where: short stacking energy: -372.672 Base-Backbone interact. energy: -0.086 local terms energy: -384.412021 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -116.670 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 749 Temperature: 1.000000 Total energy: -1151.769830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.769830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.235593 (E_RNA) where: Base-Base interactions energy: -798.545 where: short stacking energy: -344.335 Base-Backbone interact. energy: -0.351 local terms energy: -353.339333 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -109.649 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 749 Temperature: 1.050000 Total energy: -1070.469048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.469048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.935048 (E_RNA) where: Base-Base interactions energy: -720.092 where: short stacking energy: -312.386 Base-Backbone interact. energy: -0.826 local terms energy: -350.017207 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 749 Temperature: 1.100000 Total energy: -1025.450987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.450987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.847128 (E_RNA) where: Base-Base interactions energy: -695.749 where: short stacking energy: -292.412 Base-Backbone interact. energy: -0.643 local terms energy: -329.455494 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 749 Temperature: 1.150000 Total energy: -930.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.927024 (E_RNA) where: Base-Base interactions energy: -609.058 where: short stacking energy: -262.029 Base-Backbone interact. energy: 0.050 local terms energy: -321.919890 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 749 Temperature: 1.200000 Total energy: -837.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.735401 (E_RNA) where: Base-Base interactions energy: -553.986 where: short stacking energy: -235.038 Base-Backbone interact. energy: -0.687 local terms energy: -284.062934 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 749 Temperature: 1.250000 Total energy: -791.321459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.321459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.761397 (E_RNA) where: Base-Base interactions energy: -504.102 where: short stacking energy: -225.850 Base-Backbone interact. energy: -0.384 local terms energy: -287.275420 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 749 Temperature: 1.300000 Total energy: -720.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.070479 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -198.560 Base-Backbone interact. energy: -1.765 local terms energy: -254.861678 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 749 Temperature: 1.350000 Total energy: -671.308150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.308150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.437495 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -171.834 Base-Backbone interact. energy: 0.472 local terms energy: -228.391647 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 750 Temperature: 0.900000 Total energy: -1229.396916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.396916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.698783 (E_RNA) where: Base-Base interactions energy: -833.041 where: short stacking energy: -368.656 Base-Backbone interact. energy: -1.452 local terms energy: -395.206228 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -72.661 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -119.906 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 750 Temperature: 0.950000 Total energy: -1204.680595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.680595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.820778 (E_RNA) where: Base-Base interactions energy: -815.115 where: short stacking energy: -355.039 Base-Backbone interact. energy: -0.055 local terms energy: -389.650872 where: bonds (distance) C4'-P energy: -75.239 bonds (distance) P-C4' energy: -77.944 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -109.844 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 750 Temperature: 1.000000 Total energy: -1134.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.671883 (E_RNA) where: Base-Base interactions energy: -766.920 where: short stacking energy: -330.054 Base-Backbone interact. energy: 0.434 local terms energy: -368.185778 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -107.729 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 750 Temperature: 1.050000 Total energy: -1094.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.707726 (E_RNA) where: Base-Base interactions energy: -749.237 where: short stacking energy: -306.250 Base-Backbone interact. energy: -0.885 local terms energy: -344.585969 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -96.478 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 750 Temperature: 1.100000 Total energy: -996.196595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.196595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.591734 (E_RNA) where: Base-Base interactions energy: -662.524 where: short stacking energy: -296.112 Base-Backbone interact. energy: -0.336 local terms energy: -335.731583 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 750 Temperature: 1.150000 Total energy: -917.431308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.431308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.209403 (E_RNA) where: Base-Base interactions energy: -607.117 where: short stacking energy: -266.578 Base-Backbone interact. energy: -1.443 local terms energy: -309.649655 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 750 Temperature: 1.200000 Total energy: -836.779124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.091600 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -239.838 Base-Backbone interact. energy: -0.662 local terms energy: -283.059233 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 750 Temperature: 1.250000 Total energy: -768.768590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.768590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.480579 (E_RNA) where: Base-Base interactions energy: -502.409 where: short stacking energy: -226.575 Base-Backbone interact. energy: -1.223 local terms energy: -265.848109 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 750 Temperature: 1.300000 Total energy: -719.173689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.173689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.829746 (E_RNA) where: Base-Base interactions energy: -470.306 where: short stacking energy: -209.793 Base-Backbone interact. energy: 1.077 local terms energy: -252.600363 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 750 Temperature: 1.350000 Total energy: -668.919639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.919639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.635021 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.553 local terms energy: -249.668749 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 751 Temperature: 0.900000 Total energy: -1218.095083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.095083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.767523 (E_RNA) where: Base-Base interactions energy: -814.993 where: short stacking energy: -355.171 Base-Backbone interact. energy: -1.937 local terms energy: -401.837483 where: bonds (distance) C4'-P energy: -79.877 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -79.358 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -116.260 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 751 Temperature: 0.950000 Total energy: -1199.449813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.449813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.215953 (E_RNA) where: Base-Base interactions energy: -828.493 where: short stacking energy: -358.416 Base-Backbone interact. energy: -0.037 local terms energy: -371.686264 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -115.751 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 751 Temperature: 1.000000 Total energy: -1137.131060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.131060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.670909 (E_RNA) where: Base-Base interactions energy: -769.008 where: short stacking energy: -335.567 Base-Backbone interact. energy: -1.817 local terms energy: -366.845901 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -71.875 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -97.485 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 751 Temperature: 1.050000 Total energy: -1075.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.700754 (E_RNA) where: Base-Base interactions energy: -735.309 where: short stacking energy: -294.266 Base-Backbone interact. energy: -1.138 local terms energy: -339.253905 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -69.247 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -90.810 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 751 Temperature: 1.100000 Total energy: -1005.605504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.605504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.000429 (E_RNA) where: Base-Base interactions energy: -685.444 where: short stacking energy: -303.512 Base-Backbone interact. energy: -0.899 local terms energy: -319.657408 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -85.616 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 751 Temperature: 1.150000 Total energy: -932.631862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.631862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.114531 (E_RNA) where: Base-Base interactions energy: -619.862 where: short stacking energy: -258.661 Base-Backbone interact. energy: -0.965 local terms energy: -312.287836 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -75.698 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 751 Temperature: 1.200000 Total energy: -857.529112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.529112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.556787 (E_RNA) where: Base-Base interactions energy: -576.048 where: short stacking energy: -248.521 Base-Backbone interact. energy: -0.171 local terms energy: -282.337129 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 751 Temperature: 1.250000 Total energy: -716.042795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.847405 (E_RNA) where: Base-Base interactions energy: -459.377 where: short stacking energy: -211.798 Base-Backbone interact. energy: -2.433 local terms energy: -255.036848 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 751 Temperature: 1.300000 Total energy: -695.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.892066 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -205.756 Base-Backbone interact. energy: 1.360 local terms energy: -260.310552 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 751 Temperature: 1.350000 Total energy: -674.658852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.658852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.815451 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -190.570 Base-Backbone interact. energy: -0.704 local terms energy: -240.233142 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 752 Temperature: 0.900000 Total energy: -1224.190743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.691019 (E_RNA) where: Base-Base interactions energy: -845.092 where: short stacking energy: -368.251 Base-Backbone interact. energy: 0.521 local terms energy: -380.120206 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -112.023 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 752 Temperature: 0.950000 Total energy: -1189.215760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.215760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.661582 (E_RNA) where: Base-Base interactions energy: -822.259 where: short stacking energy: -349.076 Base-Backbone interact. energy: 0.499 local terms energy: -367.901205 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -107.488 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 752 Temperature: 1.000000 Total energy: -1153.107193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.107193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.473186 (E_RNA) where: Base-Base interactions energy: -780.870 where: short stacking energy: -339.291 Base-Backbone interact. energy: 2.102 local terms energy: -374.704301 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -73.495 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 752 Temperature: 1.050000 Total energy: -1122.489935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.489935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.658608 (E_RNA) where: Base-Base interactions energy: -762.047 where: short stacking energy: -336.138 Base-Backbone interact. energy: -2.085 local terms energy: -358.526745 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -97.571 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 752 Temperature: 1.100000 Total energy: -1062.968209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.516991 (E_RNA) where: Base-Base interactions energy: -722.487 where: short stacking energy: -312.527 Base-Backbone interact. energy: -1.432 local terms energy: -339.598279 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 752 Temperature: 1.150000 Total energy: -957.074911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.074911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.193811 (E_RNA) where: Base-Base interactions energy: -631.932 where: short stacking energy: -273.962 Base-Backbone interact. energy: -0.709 local terms energy: -325.553346 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 752 Temperature: 1.200000 Total energy: -878.387992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.387992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.804050 (E_RNA) where: Base-Base interactions energy: -586.170 where: short stacking energy: -243.802 Base-Backbone interact. energy: -0.663 local terms energy: -291.971329 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 752 Temperature: 1.250000 Total energy: -719.598296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.598296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.924615 (E_RNA) where: Base-Base interactions energy: -472.800 where: short stacking energy: -215.136 Base-Backbone interact. energy: -0.575 local terms energy: -246.549558 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 752 Temperature: 1.300000 Total energy: -789.609307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.609307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.571052 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -223.018 Base-Backbone interact. energy: -1.278 local terms energy: -268.598855 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 752 Temperature: 1.350000 Total energy: -694.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.121960 (E_RNA) where: Base-Base interactions energy: -450.411 where: short stacking energy: -196.167 Base-Backbone interact. energy: -0.918 local terms energy: -243.793269 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 753 Temperature: 0.900000 Total energy: -1233.377031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.377031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.640554 (E_RNA) where: Base-Base interactions energy: -850.100 where: short stacking energy: -374.700 Base-Backbone interact. energy: -0.028 local terms energy: -383.513148 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 753 Temperature: 0.950000 Total energy: -1219.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.562476 (E_RNA) where: Base-Base interactions energy: -815.796 where: short stacking energy: -349.783 Base-Backbone interact. energy: -1.681 local terms energy: -402.085438 where: bonds (distance) C4'-P energy: -78.478 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -83.232 flat angles P-C4'-P energy: -56.094 tors. eta vs tors. theta energy: -112.331 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 753 Temperature: 1.000000 Total energy: -1127.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.809352 (E_RNA) where: Base-Base interactions energy: -758.386 where: short stacking energy: -320.585 Base-Backbone interact. energy: -3.782 local terms energy: -365.641311 where: bonds (distance) C4'-P energy: -71.411 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 753 Temperature: 1.050000 Total energy: -1089.688404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.688404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.482257 (E_RNA) where: Base-Base interactions energy: -738.458 where: short stacking energy: -310.008 Base-Backbone interact. energy: -2.556 local terms energy: -349.468434 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 753 Temperature: 1.100000 Total energy: -1023.929567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.929567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.851737 (E_RNA) where: Base-Base interactions energy: -686.486 where: short stacking energy: -282.200 Base-Backbone interact. energy: -0.608 local terms energy: -337.757581 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -84.324 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 753 Temperature: 1.150000 Total energy: -1019.558979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.558979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.966346 (E_RNA) where: Base-Base interactions energy: -677.682 where: short stacking energy: -283.492 Base-Backbone interact. energy: 0.307 local terms energy: -343.590654 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -85.481 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 753 Temperature: 1.200000 Total energy: -889.041085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.717707 (E_RNA) where: Base-Base interactions energy: -582.398 where: short stacking energy: -262.733 Base-Backbone interact. energy: 0.358 local terms energy: -307.676921 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 753 Temperature: 1.250000 Total energy: -829.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.943692 (E_RNA) where: Base-Base interactions energy: -532.818 where: short stacking energy: -224.364 Base-Backbone interact. energy: -0.428 local terms energy: -298.697418 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 753 Temperature: 1.300000 Total energy: -711.694148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.694148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.692109 (E_RNA) where: Base-Base interactions energy: -465.179 where: short stacking energy: -205.527 Base-Backbone interact. energy: 0.918 local terms energy: -249.431058 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 753 Temperature: 1.350000 Total energy: -662.884555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.884555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.283596 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.384 local terms energy: -220.269038 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 754 Temperature: 0.900000 Total energy: -1229.170732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.170732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.567499 (E_RNA) where: Base-Base interactions energy: -825.716 where: short stacking energy: -361.738 Base-Backbone interact. energy: -0.549 local terms energy: -403.302675 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -84.561 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 754 Temperature: 0.950000 Total energy: -1223.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.307408 (E_RNA) where: Base-Base interactions energy: -832.349 where: short stacking energy: -362.101 Base-Backbone interact. energy: -0.597 local terms energy: -390.361166 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -112.215 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 754 Temperature: 1.000000 Total energy: -1134.116858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.116858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.305918 (E_RNA) where: Base-Base interactions energy: -780.144 where: short stacking energy: -330.521 Base-Backbone interact. energy: -1.307 local terms energy: -352.855291 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -97.714 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 754 Temperature: 1.050000 Total energy: -1094.837525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.837525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.906806 (E_RNA) where: Base-Base interactions energy: -741.807 where: short stacking energy: -330.802 Base-Backbone interact. energy: 2.001 local terms energy: -356.101035 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 754 Temperature: 1.100000 Total energy: -1030.901924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.648637 (E_RNA) where: Base-Base interactions energy: -695.673 where: short stacking energy: -309.165 Base-Backbone interact. energy: -0.884 local terms energy: -335.091931 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 754 Temperature: 1.150000 Total energy: -1014.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.237974 (E_RNA) where: Base-Base interactions energy: -697.712 where: short stacking energy: -296.655 Base-Backbone interact. energy: -0.911 local terms energy: -315.615361 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 754 Temperature: 1.200000 Total energy: -914.023372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.023372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.755083 (E_RNA) where: Base-Base interactions energy: -627.135 where: short stacking energy: -265.067 Base-Backbone interact. energy: -1.490 local terms energy: -286.129735 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 754 Temperature: 1.250000 Total energy: -802.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.572088 (E_RNA) where: Base-Base interactions energy: -522.357 where: short stacking energy: -230.395 Base-Backbone interact. energy: 4.717 local terms energy: -286.932274 where: bonds (distance) C4'-P energy: -63.190 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 754 Temperature: 1.300000 Total energy: -712.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.976177 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -202.728 Base-Backbone interact. energy: -3.084 local terms energy: -269.359476 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 754 Temperature: 1.350000 Total energy: -665.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.756895 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -191.717 Base-Backbone interact. energy: -0.973 local terms energy: -231.889735 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 755 Temperature: 0.900000 Total energy: -1217.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.912021 (E_RNA) where: Base-Base interactions energy: -824.930 where: short stacking energy: -350.499 Base-Backbone interact. energy: 0.555 local terms energy: -393.536682 where: bonds (distance) C4'-P energy: -70.127 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -110.453 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 755 Temperature: 0.950000 Total energy: -1136.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.681977 (E_RNA) where: Base-Base interactions energy: -771.414 where: short stacking energy: -337.464 Base-Backbone interact. energy: -2.049 local terms energy: -363.218903 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -99.652 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 755 Temperature: 1.000000 Total energy: -1182.439508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.439508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.191505 (E_RNA) where: Base-Base interactions energy: -823.426 where: short stacking energy: -336.193 Base-Backbone interact. energy: 0.401 local terms energy: -360.166982 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -104.487 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 755 Temperature: 1.050000 Total energy: -1081.932070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.932070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.213459 (E_RNA) where: Base-Base interactions energy: -731.867 where: short stacking energy: -304.517 Base-Backbone interact. energy: -0.357 local terms energy: -350.990136 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -94.670 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 755 Temperature: 1.100000 Total energy: -1018.692111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.692111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.122914 (E_RNA) where: Base-Base interactions energy: -667.770 where: short stacking energy: -305.148 Base-Backbone interact. energy: -1.642 local terms energy: -349.710288 where: bonds (distance) C4'-P energy: -66.611 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -86.591 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 755 Temperature: 1.150000 Total energy: -1017.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.387350 (E_RNA) where: Base-Base interactions energy: -706.031 where: short stacking energy: -289.104 Base-Backbone interact. energy: -0.534 local terms energy: -311.821668 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 755 Temperature: 1.200000 Total energy: -879.988931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.988931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.346544 (E_RNA) where: Base-Base interactions energy: -570.201 where: short stacking energy: -252.769 Base-Backbone interact. energy: -0.660 local terms energy: -310.485138 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 755 Temperature: 1.250000 Total energy: -726.892701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.892701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.759453 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -216.033 Base-Backbone interact. energy: -0.633 local terms energy: -268.877498 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 755 Temperature: 1.300000 Total energy: -772.097800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.097800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.064040 (E_RNA) where: Base-Base interactions energy: -506.940 where: short stacking energy: -215.848 Base-Backbone interact. energy: 1.784 local terms energy: -268.908029 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 755 Temperature: 1.350000 Total energy: -640.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.856879 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -167.804 Base-Backbone interact. energy: 5.386 local terms energy: -240.854438 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 756 Temperature: 0.900000 Total energy: -1221.821823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.821823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.375827 (E_RNA) where: Base-Base interactions energy: -829.651 where: short stacking energy: -360.511 Base-Backbone interact. energy: -0.513 local terms energy: -392.211588 where: bonds (distance) C4'-P energy: -77.264 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -104.630 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 756 Temperature: 0.950000 Total energy: -1176.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.854395 (E_RNA) where: Base-Base interactions energy: -791.583 where: short stacking energy: -360.794 Base-Backbone interact. energy: -0.584 local terms energy: -384.688227 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -82.983 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -116.329 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 756 Temperature: 1.000000 Total energy: -1199.785910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.183640 (E_RNA) where: Base-Base interactions energy: -841.022 where: short stacking energy: -336.131 Base-Backbone interact. energy: -1.337 local terms energy: -358.824168 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -103.051 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 756 Temperature: 1.050000 Total energy: -1058.605619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.605619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.151191 (E_RNA) where: Base-Base interactions energy: -722.589 where: short stacking energy: -313.703 Base-Backbone interact. energy: 5.648 local terms energy: -342.209744 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 756 Temperature: 1.100000 Total energy: -980.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.220552 (E_RNA) where: Base-Base interactions energy: -668.782 where: short stacking energy: -291.899 Base-Backbone interact. energy: -0.868 local terms energy: -312.570307 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -72.687 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 756 Temperature: 1.150000 Total energy: -995.529244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.529244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.905252 (E_RNA) where: Base-Base interactions energy: -658.788 where: short stacking energy: -299.350 Base-Backbone interact. energy: -0.432 local terms energy: -336.684790 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 756 Temperature: 1.200000 Total energy: -915.135182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.135182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.482121 (E_RNA) where: Base-Base interactions energy: -627.857 where: short stacking energy: -264.292 Base-Backbone interact. energy: -1.352 local terms energy: -286.272635 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 756 Temperature: 1.250000 Total energy: -746.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.216081 (E_RNA) where: Base-Base interactions energy: -464.442 where: short stacking energy: -224.264 Base-Backbone interact. energy: -1.100 local terms energy: -281.674397 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 756 Temperature: 1.300000 Total energy: -784.809417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.809417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.618441 (E_RNA) where: Base-Base interactions energy: -520.330 where: short stacking energy: -220.541 Base-Backbone interact. energy: -0.611 local terms energy: -264.677455 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 756 Temperature: 1.350000 Total energy: -702.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.968202 (E_RNA) where: Base-Base interactions energy: -471.043 where: short stacking energy: -202.777 Base-Backbone interact. energy: -1.905 local terms energy: -230.020300 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 757 Temperature: 0.900000 Total energy: -1226.915748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.915748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.925968 (E_RNA) where: Base-Base interactions energy: -857.876 where: short stacking energy: -379.129 Base-Backbone interact. energy: -0.472 local terms energy: -370.578892 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -112.030 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 757 Temperature: 0.950000 Total energy: -1180.452830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.452830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.731403 (E_RNA) where: Base-Base interactions energy: -811.927 where: short stacking energy: -368.259 Base-Backbone interact. energy: -0.731 local terms energy: -368.073726 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -110.196 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 757 Temperature: 1.000000 Total energy: -1190.010154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.010154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.576343 (E_RNA) where: Base-Base interactions energy: -820.057 where: short stacking energy: -341.166 Base-Backbone interact. energy: -0.313 local terms energy: -371.206630 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 757 Temperature: 1.050000 Total energy: -1038.967179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.967179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.225561 (E_RNA) where: Base-Base interactions energy: -696.379 where: short stacking energy: -311.572 Base-Backbone interact. energy: 0.864 local terms energy: -345.710486 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -90.417 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 757 Temperature: 1.100000 Total energy: -987.955678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.955678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.357030 (E_RNA) where: Base-Base interactions energy: -666.251 where: short stacking energy: -291.173 Base-Backbone interact. energy: 0.437 local terms energy: -322.542734 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 757 Temperature: 1.150000 Total energy: -993.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.984886 (E_RNA) where: Base-Base interactions energy: -662.710 where: short stacking energy: -292.574 Base-Backbone interact. energy: 4.775 local terms energy: -336.050655 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 757 Temperature: 1.200000 Total energy: -877.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.505744 (E_RNA) where: Base-Base interactions energy: -589.005 where: short stacking energy: -253.041 Base-Backbone interact. energy: -1.318 local terms energy: -287.182023 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 757 Temperature: 1.250000 Total energy: -814.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.040505 (E_RNA) where: Base-Base interactions energy: -529.486 where: short stacking energy: -222.440 Base-Backbone interact. energy: -1.231 local terms energy: -286.323414 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 757 Temperature: 1.300000 Total energy: -688.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.282723 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -187.152 Base-Backbone interact. energy: -1.357 local terms energy: -258.385204 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -77.557 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 757 Temperature: 1.350000 Total energy: -699.755398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.194565 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -187.939 Base-Backbone interact. energy: -2.983 local terms energy: -237.050569 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 758 Temperature: 0.900000 Total energy: -1229.715173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.715173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.774251 (E_RNA) where: Base-Base interactions energy: -847.261 where: short stacking energy: -349.301 Base-Backbone interact. energy: -1.564 local terms energy: -381.949077 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 758 Temperature: 0.950000 Total energy: -1164.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.830495 (E_RNA) where: Base-Base interactions energy: -797.916 where: short stacking energy: -359.046 Base-Backbone interact. energy: -1.224 local terms energy: -365.689977 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -110.108 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 758 Temperature: 1.000000 Total energy: -1194.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.300090 (E_RNA) where: Base-Base interactions energy: -810.856 where: short stacking energy: -349.165 Base-Backbone interact. energy: -0.156 local terms energy: -385.288486 where: bonds (distance) C4'-P energy: -70.333 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -112.426 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 758 Temperature: 1.050000 Total energy: -1116.839946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.839946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.451866 (E_RNA) where: Base-Base interactions energy: -756.817 where: short stacking energy: -324.344 Base-Backbone interact. energy: -0.562 local terms energy: -361.072809 where: bonds (distance) C4'-P energy: -74.047 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -102.410 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 758 Temperature: 1.100000 Total energy: -1028.219962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.219962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.029445 (E_RNA) where: Base-Base interactions energy: -689.585 where: short stacking energy: -311.980 Base-Backbone interact. energy: -0.747 local terms energy: -338.696979 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -96.527 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 758 Temperature: 1.150000 Total energy: -989.257227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.257227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.844845 (E_RNA) where: Base-Base interactions energy: -668.076 where: short stacking energy: -290.378 Base-Backbone interact. energy: -2.018 local terms energy: -319.751123 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -85.795 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 758 Temperature: 1.200000 Total energy: -858.249559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.249559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.552155 (E_RNA) where: Base-Base interactions energy: -559.269 where: short stacking energy: -235.526 Base-Backbone interact. energy: -2.053 local terms energy: -299.230493 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 758 Temperature: 1.250000 Total energy: -808.894889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.894889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705745 (E_RNA) where: Base-Base interactions energy: -529.608 where: short stacking energy: -248.990 Base-Backbone interact. energy: -0.680 local terms energy: -279.417950 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 758 Temperature: 1.300000 Total energy: -706.658648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.658648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.360651 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -202.532 Base-Backbone interact. energy: -0.610 local terms energy: -261.978747 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 758 Temperature: 1.350000 Total energy: -684.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.566710 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -186.206 Base-Backbone interact. energy: -1.268 local terms energy: -245.873963 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 759 Temperature: 0.900000 Total energy: -1219.918841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.918841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.359702 (E_RNA) where: Base-Base interactions energy: -831.449 where: short stacking energy: -345.786 Base-Backbone interact. energy: -0.433 local terms energy: -388.478400 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -83.490 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -108.592 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 759 Temperature: 0.950000 Total energy: -1213.671141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.671141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.106471 (E_RNA) where: Base-Base interactions energy: -841.277 where: short stacking energy: -365.566 Base-Backbone interact. energy: -1.431 local terms energy: -371.399391 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -112.260 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 759 Temperature: 1.000000 Total energy: -1135.679554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.679554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.267403 (E_RNA) where: Base-Base interactions energy: -781.194 where: short stacking energy: -339.699 Base-Backbone interact. energy: -0.975 local terms energy: -354.098627 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -105.963 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 759 Temperature: 1.050000 Total energy: -1063.704350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.704350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.987737 (E_RNA) where: Base-Base interactions energy: -711.143 where: short stacking energy: -318.042 Base-Backbone interact. energy: -2.082 local terms energy: -350.762457 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 759 Temperature: 1.100000 Total energy: -1010.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.309320 (E_RNA) where: Base-Base interactions energy: -681.454 where: short stacking energy: -298.775 Base-Backbone interact. energy: -1.113 local terms energy: -329.742491 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -67.603 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 759 Temperature: 1.150000 Total energy: -960.052362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.052362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.137833 (E_RNA) where: Base-Base interactions energy: -655.776 where: short stacking energy: -285.626 Base-Backbone interact. energy: 0.126 local terms energy: -305.487919 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 759 Temperature: 1.200000 Total energy: -859.582863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.582863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.218007 (E_RNA) where: Base-Base interactions energy: -584.673 where: short stacking energy: -258.750 Base-Backbone interact. energy: -0.131 local terms energy: -275.414020 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 759 Temperature: 1.250000 Total energy: -814.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.040856 (E_RNA) where: Base-Base interactions energy: -544.821 where: short stacking energy: -228.920 Base-Backbone interact. energy: 0.675 local terms energy: -270.895248 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 759 Temperature: 1.300000 Total energy: -700.306935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.867835 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -217.658 Base-Backbone interact. energy: -1.315 local terms energy: -249.269049 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 759 Temperature: 1.350000 Total energy: -677.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.021288 (E_RNA) where: Base-Base interactions energy: -450.574 where: short stacking energy: -193.860 Base-Backbone interact. energy: -0.372 local terms energy: -228.074561 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 760 Temperature: 0.900000 Total energy: -1245.201967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.201967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.329792 (E_RNA) where: Base-Base interactions energy: -844.963 where: short stacking energy: -365.171 Base-Backbone interact. energy: -0.033 local terms energy: -400.334262 where: bonds (distance) C4'-P energy: -80.431 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -111.169 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 760 Temperature: 0.950000 Total energy: -1187.447728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.447728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.957515 (E_RNA) where: Base-Base interactions energy: -831.701 where: short stacking energy: -352.941 Base-Backbone interact. energy: -1.485 local terms energy: -354.771572 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -105.970 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 760 Temperature: 1.000000 Total energy: -1117.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.595866 (E_RNA) where: Base-Base interactions energy: -764.674 where: short stacking energy: -321.737 Base-Backbone interact. energy: -2.636 local terms energy: -350.286216 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -103.319 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 760 Temperature: 1.050000 Total energy: -1067.194839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.194839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.462358 (E_RNA) where: Base-Base interactions energy: -717.055 where: short stacking energy: -312.885 Base-Backbone interact. energy: -0.449 local terms energy: -349.958832 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -94.932 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 760 Temperature: 1.100000 Total energy: -998.485320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.485320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.938865 (E_RNA) where: Base-Base interactions energy: -689.003 where: short stacking energy: -294.697 Base-Backbone interact. energy: -1.046 local terms energy: -308.889987 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -92.241 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 760 Temperature: 1.150000 Total energy: -975.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.737440 (E_RNA) where: Base-Base interactions energy: -630.026 where: short stacking energy: -260.236 Base-Backbone interact. energy: -1.115 local terms energy: -344.596760 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -91.563 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 760 Temperature: 1.200000 Total energy: -841.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.579012 (E_RNA) where: Base-Base interactions energy: -570.899 where: short stacking energy: -247.927 Base-Backbone interact. energy: -0.152 local terms energy: -271.528178 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 760 Temperature: 1.250000 Total energy: -844.167605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.167605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.100707 (E_RNA) where: Base-Base interactions energy: -560.214 where: short stacking energy: -237.513 Base-Backbone interact. energy: 0.345 local terms energy: -285.232428 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 760 Temperature: 1.300000 Total energy: -698.535124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.535124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.831975 (E_RNA) where: Base-Base interactions energy: -460.456 where: short stacking energy: -199.097 Base-Backbone interact. energy: 0.524 local terms energy: -238.899916 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 760 Temperature: 1.350000 Total energy: -722.539458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.613369 (E_RNA) where: Base-Base interactions energy: -461.583 where: short stacking energy: -206.029 Base-Backbone interact. energy: -0.990 local terms energy: -262.040361 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 761 Temperature: 0.900000 Total energy: -1236.089554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.089554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.147505 (E_RNA) where: Base-Base interactions energy: -847.634 where: short stacking energy: -363.118 Base-Backbone interact. energy: -1.249 local terms energy: -387.264187 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -113.398 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 761 Temperature: 0.950000 Total energy: -1207.724579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.724579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.594226 (E_RNA) where: Base-Base interactions energy: -828.426 where: short stacking energy: -359.534 Base-Backbone interact. energy: 0.852 local terms energy: -381.020089 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -83.289 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -112.052 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 761 Temperature: 1.000000 Total energy: -1111.889807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.889807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.203994 (E_RNA) where: Base-Base interactions energy: -762.705 where: short stacking energy: -337.170 Base-Backbone interact. energy: -1.325 local terms energy: -348.174413 where: bonds (distance) C4'-P energy: -74.795 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -102.961 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 761 Temperature: 1.050000 Total energy: -1038.435725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.435725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.997083 (E_RNA) where: Base-Base interactions energy: -705.273 where: short stacking energy: -305.753 Base-Backbone interact. energy: -0.428 local terms energy: -333.296531 where: bonds (distance) C4'-P energy: -64.549 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 761 Temperature: 1.100000 Total energy: -1023.036580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.036580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.901562 (E_RNA) where: Base-Base interactions energy: -673.137 where: short stacking energy: -294.977 Base-Backbone interact. energy: -1.636 local terms energy: -349.128503 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -95.018 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 761 Temperature: 1.150000 Total energy: -974.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.855078 (E_RNA) where: Base-Base interactions energy: -663.370 where: short stacking energy: -286.900 Base-Backbone interact. energy: -1.913 local terms energy: -310.572551 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 761 Temperature: 1.200000 Total energy: -839.934933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.934933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.820951 (E_RNA) where: Base-Base interactions energy: -561.482 where: short stacking energy: -243.952 Base-Backbone interact. energy: -0.223 local terms energy: -279.116230 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 761 Temperature: 1.250000 Total energy: -879.458338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.458338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.763576 (E_RNA) where: Base-Base interactions energy: -600.110 where: short stacking energy: -256.825 Base-Backbone interact. energy: -0.658 local terms energy: -278.995787 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 761 Temperature: 1.300000 Total energy: -686.133440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.133440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.384721 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -188.965 Base-Backbone interact. energy: 4.040 local terms energy: -243.629242 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 761 Temperature: 1.350000 Total energy: -697.954785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.954785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.696778 (E_RNA) where: Base-Base interactions energy: -454.929 where: short stacking energy: -205.988 Base-Backbone interact. energy: 3.178 local terms energy: -246.945386 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 762 Temperature: 0.900000 Total energy: -1258.345828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.178197 (E_RNA) where: Base-Base interactions energy: -864.307 where: short stacking energy: -374.765 Base-Backbone interact. energy: -1.751 local terms energy: -393.120550 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -68.554 flat angles C4'-P-C4' energy: -84.522 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -113.722 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 762 Temperature: 0.950000 Total energy: -1197.848966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.848966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.386119 (E_RNA) where: Base-Base interactions energy: -825.526 where: short stacking energy: -344.002 Base-Backbone interact. energy: -0.918 local terms energy: -371.942536 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -83.154 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 762 Temperature: 1.000000 Total energy: -1077.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.771279 (E_RNA) where: Base-Base interactions energy: -727.075 where: short stacking energy: -323.477 Base-Backbone interact. energy: -0.907 local terms energy: -349.789342 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 762 Temperature: 1.050000 Total energy: -1116.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.087444 (E_RNA) where: Base-Base interactions energy: -764.852 where: short stacking energy: -334.045 Base-Backbone interact. energy: -1.791 local terms energy: -350.444379 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -103.521 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 762 Temperature: 1.100000 Total energy: -1011.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.837406 (E_RNA) where: Base-Base interactions energy: -684.410 where: short stacking energy: -299.743 Base-Backbone interact. energy: -1.122 local terms energy: -326.304983 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -81.612 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 762 Temperature: 1.150000 Total energy: -967.425621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.425621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.997262 (E_RNA) where: Base-Base interactions energy: -616.136 where: short stacking energy: -280.091 Base-Backbone interact. energy: -1.545 local terms energy: -351.315631 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 762 Temperature: 1.200000 Total energy: -914.665047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.665047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.415666 (E_RNA) where: Base-Base interactions energy: -594.613 where: short stacking energy: -257.215 Base-Backbone interact. energy: -0.582 local terms energy: -320.220119 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -53.452 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 762 Temperature: 1.250000 Total energy: -820.411532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.411532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.607473 (E_RNA) where: Base-Base interactions energy: -556.702 where: short stacking energy: -222.159 Base-Backbone interact. energy: -2.491 local terms energy: -261.414443 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 762 Temperature: 1.300000 Total energy: -704.102490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.102490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384433 (E_RNA) where: Base-Base interactions energy: -454.734 where: short stacking energy: -192.377 Base-Backbone interact. energy: -0.652 local terms energy: -248.998603 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 762 Temperature: 1.350000 Total energy: -667.662910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.662910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.126298 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -213.179 Base-Backbone interact. energy: -0.432 local terms energy: -223.128413 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 763 Temperature: 0.900000 Total energy: -1232.726818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.726818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.239871 (E_RNA) where: Base-Base interactions energy: -843.442 where: short stacking energy: -351.225 Base-Backbone interact. energy: -1.330 local terms energy: -388.468482 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -73.427 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 763 Temperature: 0.950000 Total energy: -1207.866839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.866839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.089601 (E_RNA) where: Base-Base interactions energy: -826.279 where: short stacking energy: -347.175 Base-Backbone interact. energy: -1.852 local terms energy: -379.958785 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -84.703 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 763 Temperature: 1.000000 Total energy: -1120.657029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.657029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.359522 (E_RNA) where: Base-Base interactions energy: -772.942 where: short stacking energy: -333.104 Base-Backbone interact. energy: -0.851 local terms energy: -347.566562 where: bonds (distance) C4'-P energy: -69.313 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -101.937 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 763 Temperature: 1.050000 Total energy: -1090.074304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.074304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.523211 (E_RNA) where: Base-Base interactions energy: -751.240 where: short stacking energy: -337.684 Base-Backbone interact. energy: -0.026 local terms energy: -339.257629 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -93.211 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 763 Temperature: 1.100000 Total energy: -1050.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.415499 (E_RNA) where: Base-Base interactions energy: -725.532 where: short stacking energy: -296.699 Base-Backbone interact. energy: 2.407 local terms energy: -328.290633 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -95.983 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 763 Temperature: 1.150000 Total energy: -935.926518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.926518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.378607 (E_RNA) where: Base-Base interactions energy: -611.123 where: short stacking energy: -266.221 Base-Backbone interact. energy: -0.491 local terms energy: -324.764504 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 763 Temperature: 1.200000 Total energy: -896.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.163316 (E_RNA) where: Base-Base interactions energy: -607.076 where: short stacking energy: -246.773 Base-Backbone interact. energy: -0.780 local terms energy: -289.307910 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 763 Temperature: 1.250000 Total energy: -734.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621789 (E_RNA) where: Base-Base interactions energy: -465.106 where: short stacking energy: -206.848 Base-Backbone interact. energy: -1.477 local terms energy: -270.038703 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 763 Temperature: 1.300000 Total energy: -806.222120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.222120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.554226 (E_RNA) where: Base-Base interactions energy: -509.803 where: short stacking energy: -235.137 Base-Backbone interact. energy: -0.856 local terms energy: -296.895557 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 763 Temperature: 1.350000 Total energy: -680.427162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.427162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.081748 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -199.171 Base-Backbone interact. energy: 4.664 local terms energy: -236.533533 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 764 Temperature: 0.900000 Total energy: -1232.095031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.095031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.847114 (E_RNA) where: Base-Base interactions energy: -834.914 where: short stacking energy: -351.695 Base-Backbone interact. energy: -0.678 local terms energy: -397.254997 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -74.621 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -107.741 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 764 Temperature: 0.950000 Total energy: -1211.956059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.956059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.173528 (E_RNA) where: Base-Base interactions energy: -824.973 where: short stacking energy: -341.031 Base-Backbone interact. energy: 2.642 local terms energy: -389.843262 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -88.316 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -104.784 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 764 Temperature: 1.000000 Total energy: -1119.848276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.848276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.211769 (E_RNA) where: Base-Base interactions energy: -777.443 where: short stacking energy: -344.146 Base-Backbone interact. energy: 2.012 local terms energy: -344.780296 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -100.943 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 764 Temperature: 1.050000 Total energy: -1073.228972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.228972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.690898 (E_RNA) where: Base-Base interactions energy: -721.472 where: short stacking energy: -318.456 Base-Backbone interact. energy: -2.040 local terms energy: -350.179482 where: bonds (distance) C4'-P energy: -71.473 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -97.101 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 764 Temperature: 1.100000 Total energy: -1077.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.431110 (E_RNA) where: Base-Base interactions energy: -737.757 where: short stacking energy: -313.266 Base-Backbone interact. energy: -1.764 local terms energy: -338.910632 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -98.237 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 764 Temperature: 1.150000 Total energy: -950.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.241235 (E_RNA) where: Base-Base interactions energy: -642.055 where: short stacking energy: -277.850 Base-Backbone interact. energy: -1.634 local terms energy: -306.552679 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 764 Temperature: 1.200000 Total energy: -867.530121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.755632 (E_RNA) where: Base-Base interactions energy: -584.454 where: short stacking energy: -240.086 Base-Backbone interact. energy: -0.782 local terms energy: -282.519595 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 764 Temperature: 1.250000 Total energy: -751.463915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.463915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.430599 (E_RNA) where: Base-Base interactions energy: -492.065 where: short stacking energy: -205.500 Base-Backbone interact. energy: -1.067 local terms energy: -259.298676 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 764 Temperature: 1.300000 Total energy: -772.919557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.919557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.555712 (E_RNA) where: Base-Base interactions energy: -515.126 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.867 local terms energy: -257.562110 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 764 Temperature: 1.350000 Total energy: -669.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.175382 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -178.837 Base-Backbone interact. energy: -2.209 local terms energy: -249.710064 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 765 Temperature: 0.900000 Total energy: -1234.206506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.206506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.811250 (E_RNA) where: Base-Base interactions energy: -845.335 where: short stacking energy: -355.855 Base-Backbone interact. energy: -0.483 local terms energy: -388.993136 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -82.685 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 765 Temperature: 0.950000 Total energy: -1193.321479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.321479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.806628 (E_RNA) where: Base-Base interactions energy: -826.349 where: short stacking energy: -355.003 Base-Backbone interact. energy: -1.015 local terms energy: -366.442519 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -108.270 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 765 Temperature: 1.000000 Total energy: -1120.321042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.321042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.885809 (E_RNA) where: Base-Base interactions energy: -762.723 where: short stacking energy: -323.399 Base-Backbone interact. energy: 0.116 local terms energy: -358.279458 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 765 Temperature: 1.050000 Total energy: -1061.993127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.993127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.171046 (E_RNA) where: Base-Base interactions energy: -734.325 where: short stacking energy: -324.542 Base-Backbone interact. energy: -1.209 local terms energy: -327.637803 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -72.357 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -93.274 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 765 Temperature: 1.100000 Total energy: -1029.543440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.543440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.825170 (E_RNA) where: Base-Base interactions energy: -692.844 where: short stacking energy: -313.107 Base-Backbone interact. energy: 0.167 local terms energy: -337.147717 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -96.327 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 765 Temperature: 1.150000 Total energy: -939.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.822894 (E_RNA) where: Base-Base interactions energy: -603.990 where: short stacking energy: -267.340 Base-Backbone interact. energy: -0.756 local terms energy: -335.077372 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -67.862 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 765 Temperature: 1.200000 Total energy: -875.110497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.110497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.537756 (E_RNA) where: Base-Base interactions energy: -590.989 where: short stacking energy: -255.140 Base-Backbone interact. energy: 0.405 local terms energy: -284.953257 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 765 Temperature: 1.250000 Total energy: -833.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.469999 (E_RNA) where: Base-Base interactions energy: -555.866 where: short stacking energy: -237.768 Base-Backbone interact. energy: 2.686 local terms energy: -281.289631 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 765 Temperature: 1.300000 Total energy: -706.036814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.036814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.317580 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -194.868 Base-Backbone interact. energy: -1.927 local terms energy: -261.677433 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 765 Temperature: 1.350000 Total energy: -668.545237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.545237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.891879 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -181.570 Base-Backbone interact. energy: -1.163 local terms energy: -251.916696 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 766 Temperature: 0.900000 Total energy: -1223.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.338910 (E_RNA) where: Base-Base interactions energy: -843.796 where: short stacking energy: -361.338 Base-Backbone interact. energy: 0.468 local terms energy: -381.011581 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -80.773 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -109.586 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 766 Temperature: 0.950000 Total energy: -1197.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.908705 (E_RNA) where: Base-Base interactions energy: -802.398 where: short stacking energy: -341.114 Base-Backbone interact. energy: -1.015 local terms energy: -394.495578 where: bonds (distance) C4'-P energy: -64.294 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -65.339 tors. eta vs tors. theta energy: -107.486 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 766 Temperature: 1.000000 Total energy: -1110.731395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.731395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.376498 (E_RNA) where: Base-Base interactions energy: -766.749 where: short stacking energy: -325.868 Base-Backbone interact. energy: -0.202 local terms energy: -344.425753 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 766 Temperature: 1.050000 Total energy: -1117.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.272635 (E_RNA) where: Base-Base interactions energy: -762.104 where: short stacking energy: -330.213 Base-Backbone interact. energy: -0.764 local terms energy: -356.405311 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -69.815 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -100.965 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 766 Temperature: 1.100000 Total energy: -989.783055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.783055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.120824 (E_RNA) where: Base-Base interactions energy: -671.691 where: short stacking energy: -285.030 Base-Backbone interact. energy: -2.534 local terms energy: -315.895981 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 766 Temperature: 1.150000 Total energy: -948.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.279479 (E_RNA) where: Base-Base interactions energy: -646.370 where: short stacking energy: -294.954 Base-Backbone interact. energy: 2.098 local terms energy: -305.007051 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 766 Temperature: 1.200000 Total energy: -865.887318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.887318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.294260 (E_RNA) where: Base-Base interactions energy: -576.829 where: short stacking energy: -238.881 Base-Backbone interact. energy: 0.904 local terms energy: -290.368760 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 766 Temperature: 1.250000 Total energy: -808.527748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.527748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.715566 (E_RNA) where: Base-Base interactions energy: -538.648 where: short stacking energy: -224.105 Base-Backbone interact. energy: -1.337 local terms energy: -269.729762 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 766 Temperature: 1.300000 Total energy: -699.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.543763 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -207.952 Base-Backbone interact. energy: 1.707 local terms energy: -259.311640 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 766 Temperature: 1.350000 Total energy: -651.008704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.008704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245233 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -191.095 Base-Backbone interact. energy: -0.676 local terms energy: -225.711106 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 767 Temperature: 0.900000 Total energy: -1225.963781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.963781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.411111 (E_RNA) where: Base-Base interactions energy: -851.206 where: short stacking energy: -365.786 Base-Backbone interact. energy: 1.095 local terms energy: -376.299631 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -73.263 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -110.245 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 767 Temperature: 0.950000 Total energy: -1197.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.463850 (E_RNA) where: Base-Base interactions energy: -816.864 where: short stacking energy: -360.514 Base-Backbone interact. energy: -1.459 local terms energy: -380.140080 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -78.334 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 767 Temperature: 1.000000 Total energy: -1141.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.204974 (E_RNA) where: Base-Base interactions energy: -780.673 where: short stacking energy: -344.613 Base-Backbone interact. energy: -1.203 local terms energy: -360.329190 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -80.794 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -106.660 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 767 Temperature: 1.050000 Total energy: -1108.237385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.833163 (E_RNA) where: Base-Base interactions energy: -741.043 where: short stacking energy: -317.522 Base-Backbone interact. energy: -0.718 local terms energy: -367.072627 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -99.333 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 767 Temperature: 1.100000 Total energy: -982.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.942148 (E_RNA) where: Base-Base interactions energy: -647.773 where: short stacking energy: -300.751 Base-Backbone interact. energy: -1.631 local terms energy: -333.538775 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 767 Temperature: 1.150000 Total energy: -890.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.709328 (E_RNA) where: Base-Base interactions energy: -605.803 where: short stacking energy: -257.787 Base-Backbone interact. energy: -0.628 local terms energy: -285.278020 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 767 Temperature: 1.200000 Total energy: -959.585472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.585472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.223705 (E_RNA) where: Base-Base interactions energy: -647.469 where: short stacking energy: -282.181 Base-Backbone interact. energy: 3.214 local terms energy: -315.969052 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -88.527 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 767 Temperature: 1.250000 Total energy: -800.801094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.801094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536714 (E_RNA) where: Base-Base interactions energy: -526.954 where: short stacking energy: -225.859 Base-Backbone interact. energy: 5.385 local terms energy: -279.967451 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 767 Temperature: 1.300000 Total energy: -718.947632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.426934 (E_RNA) where: Base-Base interactions energy: -472.056 where: short stacking energy: -218.425 Base-Backbone interact. energy: -1.461 local terms energy: -248.910596 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 767 Temperature: 1.350000 Total energy: -658.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.358107 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -191.399 Base-Backbone interact. energy: -1.626 local terms energy: -227.954415 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 768 Temperature: 0.900000 Total energy: -1231.937232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.937232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.194896 (E_RNA) where: Base-Base interactions energy: -837.928 where: short stacking energy: -349.974 Base-Backbone interact. energy: -0.737 local terms energy: -393.530269 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -76.182 flat angles C4'-P-C4' energy: -80.430 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -109.946 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 768 Temperature: 0.950000 Total energy: -1201.132393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.132393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.650023 (E_RNA) where: Base-Base interactions energy: -830.299 where: short stacking energy: -356.224 Base-Backbone interact. energy: -0.319 local terms energy: -371.031446 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -110.503 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 768 Temperature: 1.000000 Total energy: -1132.637344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.637344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.955894 (E_RNA) where: Base-Base interactions energy: -788.434 where: short stacking energy: -337.479 Base-Backbone interact. energy: 0.870 local terms energy: -345.391651 where: bonds (distance) C4'-P energy: -70.209 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 768 Temperature: 1.050000 Total energy: -1070.440350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.440350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.983063 (E_RNA) where: Base-Base interactions energy: -721.377 where: short stacking energy: -310.221 Base-Backbone interact. energy: -2.893 local terms energy: -346.712831 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -94.668 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 768 Temperature: 1.100000 Total energy: -989.584795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.584795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.114349 (E_RNA) where: Base-Base interactions energy: -661.063 where: short stacking energy: -285.360 Base-Backbone interact. energy: -1.253 local terms energy: -327.799091 where: bonds (distance) C4'-P energy: -63.308 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 768 Temperature: 1.150000 Total energy: -854.522919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.522919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.890406 (E_RNA) where: Base-Base interactions energy: -569.152 where: short stacking energy: -253.287 Base-Backbone interact. energy: -0.631 local terms energy: -286.107224 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 768 Temperature: 1.200000 Total energy: -967.980090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.980090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.736453 (E_RNA) where: Base-Base interactions energy: -654.676 where: short stacking energy: -291.586 Base-Backbone interact. energy: 0.684 local terms energy: -314.744756 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 768 Temperature: 1.250000 Total energy: -805.660936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.660936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.789163 (E_RNA) where: Base-Base interactions energy: -534.413 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.743 local terms energy: -271.633587 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 768 Temperature: 1.300000 Total energy: -720.520521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.520521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.029712 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -200.090 Base-Backbone interact. energy: -1.006 local terms energy: -263.236006 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 768 Temperature: 1.350000 Total energy: -691.574037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.574037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.134283 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -193.811 Base-Backbone interact. energy: -0.632 local terms energy: -267.815265 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 769 Temperature: 0.900000 Total energy: -1247.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.043353 (E_RNA) where: Base-Base interactions energy: -863.370 where: short stacking energy: -365.815 Base-Backbone interact. energy: -1.969 local terms energy: -382.704539 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -86.908 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -107.121 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 769 Temperature: 0.950000 Total energy: -1211.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.060207 (E_RNA) where: Base-Base interactions energy: -827.248 where: short stacking energy: -342.243 Base-Backbone interact. energy: -0.709 local terms energy: -384.103650 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -108.336 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 769 Temperature: 1.000000 Total energy: -1122.571304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.571304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.986544 (E_RNA) where: Base-Base interactions energy: -751.800 where: short stacking energy: -315.545 Base-Backbone interact. energy: -1.822 local terms energy: -369.364879 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -80.903 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -100.291 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 769 Temperature: 1.050000 Total energy: -1079.606936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.606936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.176034 (E_RNA) where: Base-Base interactions energy: -742.531 where: short stacking energy: -317.069 Base-Backbone interact. energy: -2.388 local terms energy: -335.257001 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -101.521 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 769 Temperature: 1.100000 Total energy: -1015.862014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.862014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.528904 (E_RNA) where: Base-Base interactions energy: -687.336 where: short stacking energy: -312.906 Base-Backbone interact. energy: -0.083 local terms energy: -329.110033 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -93.757 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 769 Temperature: 1.150000 Total energy: -922.189887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.189887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.111914 (E_RNA) where: Base-Base interactions energy: -610.194 where: short stacking energy: -265.177 Base-Backbone interact. energy: -5.089 local terms energy: -307.828811 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 769 Temperature: 1.200000 Total energy: -884.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.816499 (E_RNA) where: Base-Base interactions energy: -577.196 where: short stacking energy: -249.559 Base-Backbone interact. energy: -1.631 local terms energy: -306.989441 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 769 Temperature: 1.250000 Total energy: -774.358286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.358286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.674346 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.023 local terms energy: -248.879331 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 769 Temperature: 1.300000 Total energy: -711.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.734651 (E_RNA) where: Base-Base interactions energy: -466.018 where: short stacking energy: -207.304 Base-Backbone interact. energy: -0.993 local terms energy: -244.723675 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 769 Temperature: 1.350000 Total energy: -671.237881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.237881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.179157 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -210.124 Base-Backbone interact. energy: -1.035 local terms energy: -221.885152 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 770 Temperature: 0.900000 Total energy: -1237.675882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.675882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.805052 (E_RNA) where: Base-Base interactions energy: -857.100 where: short stacking energy: -350.100 Base-Backbone interact. energy: -0.783 local terms energy: -379.922468 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -60.215 tors. eta vs tors. theta energy: -110.694 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 770 Temperature: 0.950000 Total energy: -1199.953642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.953642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.377899 (E_RNA) where: Base-Base interactions energy: -834.382 where: short stacking energy: -349.210 Base-Backbone interact. energy: -1.323 local terms energy: -364.672364 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -73.426 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 770 Temperature: 1.000000 Total energy: -1112.474387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.474387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.999506 (E_RNA) where: Base-Base interactions energy: -746.678 where: short stacking energy: -319.577 Base-Backbone interact. energy: 3.651 local terms energy: -369.972281 where: bonds (distance) C4'-P energy: -69.071 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -100.938 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 770 Temperature: 1.050000 Total energy: -1106.167351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.787245 (E_RNA) where: Base-Base interactions energy: -743.852 where: short stacking energy: -309.966 Base-Backbone interact. energy: -1.024 local terms energy: -361.911203 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 770 Temperature: 1.100000 Total energy: -967.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.257723 (E_RNA) where: Base-Base interactions energy: -669.116 where: short stacking energy: -292.178 Base-Backbone interact. energy: 0.539 local terms energy: -300.680064 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 770 Temperature: 1.150000 Total energy: -984.845482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.845482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.353217 (E_RNA) where: Base-Base interactions energy: -650.618 where: short stacking energy: -283.408 Base-Backbone interact. energy: -2.615 local terms energy: -332.119864 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -74.289 flat angles C4'-P-C4' energy: -61.689 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -90.331 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 770 Temperature: 1.200000 Total energy: -865.062891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.062891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.553195 (E_RNA) where: Base-Base interactions energy: -580.607 where: short stacking energy: -243.965 Base-Backbone interact. energy: -1.116 local terms energy: -283.829648 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 770 Temperature: 1.250000 Total energy: -796.834390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.834390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.009904 (E_RNA) where: Base-Base interactions energy: -530.547 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.031 local terms energy: -268.431528 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 770 Temperature: 1.300000 Total energy: -704.785724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.785724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.808776 (E_RNA) where: Base-Base interactions energy: -457.172 where: short stacking energy: -200.115 Base-Backbone interact. energy: -0.304 local terms energy: -248.332499 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 770 Temperature: 1.350000 Total energy: -681.865518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.865518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.993403 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -194.771 Base-Backbone interact. energy: -0.519 local terms energy: -253.687688 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 771 Temperature: 0.900000 Total energy: -1242.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.669095 (E_RNA) where: Base-Base interactions energy: -860.060 where: short stacking energy: -372.973 Base-Backbone interact. energy: -0.618 local terms energy: -381.991226 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -112.552 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 771 Temperature: 0.950000 Total energy: -1203.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.714360 (E_RNA) where: Base-Base interactions energy: -845.810 where: short stacking energy: -351.246 Base-Backbone interact. energy: -0.621 local terms energy: -357.283502 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -98.976 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 771 Temperature: 1.000000 Total energy: -1137.243240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.243240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.770262 (E_RNA) where: Base-Base interactions energy: -788.253 where: short stacking energy: -326.041 Base-Backbone interact. energy: -0.579 local terms energy: -348.938663 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 771 Temperature: 1.050000 Total energy: -1091.241562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.241562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.503355 (E_RNA) where: Base-Base interactions energy: -741.764 where: short stacking energy: -323.237 Base-Backbone interact. energy: -2.693 local terms energy: -348.045580 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 771 Temperature: 1.100000 Total energy: -966.318610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.318610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.646147 (E_RNA) where: Base-Base interactions energy: -655.603 where: short stacking energy: -275.713 Base-Backbone interact. energy: -0.822 local terms energy: -310.221582 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 771 Temperature: 1.150000 Total energy: -1009.455261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.455261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.956839 (E_RNA) where: Base-Base interactions energy: -679.127 where: short stacking energy: -291.351 Base-Backbone interact. energy: 1.246 local terms energy: -332.074993 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 771 Temperature: 1.200000 Total energy: -869.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.643057 (E_RNA) where: Base-Base interactions energy: -577.328 where: short stacking energy: -255.607 Base-Backbone interact. energy: -0.724 local terms energy: -291.591039 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 771 Temperature: 1.250000 Total energy: -802.310933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.310933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.724330 (E_RNA) where: Base-Base interactions energy: -540.583 where: short stacking energy: -252.852 Base-Backbone interact. energy: -0.552 local terms energy: -261.589739 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 771 Temperature: 1.300000 Total energy: -690.729331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.729331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.190948 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.869 local terms energy: -223.561257 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 771 Temperature: 1.350000 Total energy: -689.745173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.745173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.365742 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.679 local terms energy: -244.211988 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -71.409 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 772 Temperature: 0.900000 Total energy: -1228.720054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.720054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.818544 (E_RNA) where: Base-Base interactions energy: -852.998 where: short stacking energy: -359.815 Base-Backbone interact. energy: 1.705 local terms energy: -378.526078 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -70.820 flat angles C4'-P-C4' energy: -78.754 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -113.142 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 772 Temperature: 0.950000 Total energy: -1203.289608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.289608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.138302 (E_RNA) where: Base-Base interactions energy: -829.712 where: short stacking energy: -350.537 Base-Backbone interact. energy: -1.407 local terms energy: -373.019129 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -73.964 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -106.999 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 772 Temperature: 1.000000 Total energy: -1120.937518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.937518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.335769 (E_RNA) where: Base-Base interactions energy: -781.398 where: short stacking energy: -332.716 Base-Backbone interact. energy: -0.659 local terms energy: -339.278829 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 772 Temperature: 1.050000 Total energy: -1085.105031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.105031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.755323 (E_RNA) where: Base-Base interactions energy: -714.452 where: short stacking energy: -307.470 Base-Backbone interact. energy: -3.328 local terms energy: -367.975362 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 772 Temperature: 1.100000 Total energy: -1061.613682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.613682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.975403 (E_RNA) where: Base-Base interactions energy: -709.143 where: short stacking energy: -303.210 Base-Backbone interact. energy: -3.254 local terms energy: -349.578499 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -94.685 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 772 Temperature: 1.150000 Total energy: -1024.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.515680 (E_RNA) where: Base-Base interactions energy: -694.938 where: short stacking energy: -292.192 Base-Backbone interact. energy: -0.392 local terms energy: -331.185474 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 772 Temperature: 1.200000 Total energy: -854.336773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.336773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.121673 (E_RNA) where: Base-Base interactions energy: -552.385 where: short stacking energy: -246.808 Base-Backbone interact. energy: -1.212 local terms energy: -301.524217 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 772 Temperature: 1.250000 Total energy: -817.304152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.304152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.849055 (E_RNA) where: Base-Base interactions energy: -539.127 where: short stacking energy: -232.354 Base-Backbone interact. energy: 0.490 local terms energy: -279.211361 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 772 Temperature: 1.300000 Total energy: -721.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.147082 (E_RNA) where: Base-Base interactions energy: -464.743 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.630 local terms energy: -258.773647 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 772 Temperature: 1.350000 Total energy: -693.265351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.265351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.032759 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -185.440 Base-Backbone interact. energy: -1.105 local terms energy: -263.979150 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 773 Temperature: 0.900000 Total energy: -1261.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.861394 (E_RNA) where: Base-Base interactions energy: -859.728 where: short stacking energy: -377.846 Base-Backbone interact. energy: -0.980 local terms energy: -401.154185 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -116.861 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 773 Temperature: 0.950000 Total energy: -1182.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.085006 (E_RNA) where: Base-Base interactions energy: -807.723 where: short stacking energy: -359.606 Base-Backbone interact. energy: -0.923 local terms energy: -374.438995 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -112.033 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 773 Temperature: 1.000000 Total energy: -1120.546588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.546588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.246136 (E_RNA) where: Base-Base interactions energy: -762.980 where: short stacking energy: -347.309 Base-Backbone interact. energy: -0.484 local terms energy: -357.782517 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 773 Temperature: 1.050000 Total energy: -1087.513204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.513204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.986337 (E_RNA) where: Base-Base interactions energy: -750.157 where: short stacking energy: -304.702 Base-Backbone interact. energy: -0.758 local terms energy: -337.070917 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -96.688 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 773 Temperature: 1.100000 Total energy: -1045.669454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.669454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.306569 (E_RNA) where: Base-Base interactions energy: -723.552 where: short stacking energy: -307.211 Base-Backbone interact. energy: 2.719 local terms energy: -325.473221 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -91.378 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 773 Temperature: 1.150000 Total energy: -1029.869627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.869627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.452867 (E_RNA) where: Base-Base interactions energy: -722.688 where: short stacking energy: -296.598 Base-Backbone interact. energy: 1.704 local terms energy: -309.468498 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 773 Temperature: 1.200000 Total energy: -828.447941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.447941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.708117 (E_RNA) where: Base-Base interactions energy: -547.592 where: short stacking energy: -237.340 Base-Backbone interact. energy: -2.790 local terms energy: -278.326692 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -74.177 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 773 Temperature: 1.250000 Total energy: -830.347215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.347215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.185385 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -242.504 Base-Backbone interact. energy: 0.446 local terms energy: -288.675549 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 773 Temperature: 1.300000 Total energy: -701.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.887932 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -191.278 Base-Backbone interact. energy: -1.091 local terms energy: -243.735981 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 773 Temperature: 1.350000 Total energy: -695.421539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.421539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.988534 (E_RNA) where: Base-Base interactions energy: -451.144 where: short stacking energy: -200.467 Base-Backbone interact. energy: 1.308 local terms energy: -247.152581 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 774 Temperature: 0.900000 Total energy: -1228.234354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.234354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.655518 (E_RNA) where: Base-Base interactions energy: -847.165 where: short stacking energy: -361.805 Base-Backbone interact. energy: -1.049 local terms energy: -381.441798 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -105.389 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 774 Temperature: 0.950000 Total energy: -1196.707573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.707573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.939203 (E_RNA) where: Base-Base interactions energy: -812.659 where: short stacking energy: -342.618 Base-Backbone interact. energy: -0.325 local terms energy: -383.955043 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -79.177 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -110.140 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 774 Temperature: 1.000000 Total energy: -1128.040214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.040214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.797091 (E_RNA) where: Base-Base interactions energy: -769.440 where: short stacking energy: -334.028 Base-Backbone interact. energy: -1.285 local terms energy: -358.072676 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -106.926 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 774 Temperature: 1.050000 Total energy: -1080.245479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.245479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.867397 (E_RNA) where: Base-Base interactions energy: -735.620 where: short stacking energy: -315.314 Base-Backbone interact. energy: -1.715 local terms energy: -343.532780 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -93.614 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 774 Temperature: 1.100000 Total energy: -1020.026709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.026709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.679295 (E_RNA) where: Base-Base interactions energy: -686.102 where: short stacking energy: -305.356 Base-Backbone interact. energy: -1.221 local terms energy: -333.356165 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 774 Temperature: 1.150000 Total energy: -1020.659276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.659276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.687116 (E_RNA) where: Base-Base interactions energy: -692.687 where: short stacking energy: -302.105 Base-Backbone interact. energy: -1.367 local terms energy: -327.633138 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -92.046 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 774 Temperature: 1.200000 Total energy: -827.378163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.378163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.122496 (E_RNA) where: Base-Base interactions energy: -542.203 where: short stacking energy: -219.565 Base-Backbone interact. energy: 4.563 local terms energy: -291.482251 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 774 Temperature: 1.250000 Total energy: -817.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.114679 (E_RNA) where: Base-Base interactions energy: -549.915 where: short stacking energy: -230.937 Base-Backbone interact. energy: -0.861 local terms energy: -267.339196 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 774 Temperature: 1.300000 Total energy: -718.024914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.024914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.977091 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -208.961 Base-Backbone interact. energy: -0.908 local terms energy: -254.732181 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 774 Temperature: 1.350000 Total energy: -673.892854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.892854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.425243 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -180.800 Base-Backbone interact. energy: -0.376 local terms energy: -248.661907 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 775 Temperature: 0.900000 Total energy: -1240.183706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.183706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.917166 (E_RNA) where: Base-Base interactions energy: -850.780 where: short stacking energy: -357.209 Base-Backbone interact. energy: -1.869 local terms energy: -388.268779 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -109.886 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 775 Temperature: 0.950000 Total energy: -1156.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.513685 (E_RNA) where: Base-Base interactions energy: -785.863 where: short stacking energy: -330.749 Base-Backbone interact. energy: -0.742 local terms energy: -370.908657 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -104.666 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 775 Temperature: 1.000000 Total energy: -1161.766827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.766827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.902605 (E_RNA) where: Base-Base interactions energy: -793.545 where: short stacking energy: -327.941 Base-Backbone interact. energy: -0.570 local terms energy: -367.787667 where: bonds (distance) C4'-P energy: -74.481 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 775 Temperature: 1.050000 Total energy: -1070.260862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.260862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.296819 (E_RNA) where: Base-Base interactions energy: -703.495 where: short stacking energy: -303.695 Base-Backbone interact. energy: -1.335 local terms energy: -366.466855 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -105.345 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 775 Temperature: 1.100000 Total energy: -1041.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.172593 (E_RNA) where: Base-Base interactions energy: -715.547 where: short stacking energy: -299.691 Base-Backbone interact. energy: -1.773 local terms energy: -324.852955 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -91.660 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 775 Temperature: 1.150000 Total energy: -1000.356675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.356675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.135596 (E_RNA) where: Base-Base interactions energy: -685.160 where: short stacking energy: -301.053 Base-Backbone interact. energy: -0.790 local terms energy: -315.186499 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 775 Temperature: 1.200000 Total energy: -845.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.345502 (E_RNA) where: Base-Base interactions energy: -563.482 where: short stacking energy: -245.099 Base-Backbone interact. energy: 0.917 local terms energy: -283.779905 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 775 Temperature: 1.250000 Total energy: -800.063954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.063954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.386713 (E_RNA) where: Base-Base interactions energy: -536.781 where: short stacking energy: -210.015 Base-Backbone interact. energy: 1.518 local terms energy: -266.123579 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 775 Temperature: 1.300000 Total energy: -789.268153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.936452 (E_RNA) where: Base-Base interactions energy: -537.944 where: short stacking energy: -236.192 Base-Backbone interact. energy: -0.770 local terms energy: -251.222505 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 775 Temperature: 1.350000 Total energy: -671.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.609473 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.127 local terms energy: -250.089014 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 776 Temperature: 0.900000 Total energy: -1235.262255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.697841 (E_RNA) where: Base-Base interactions energy: -849.594 where: short stacking energy: -362.341 Base-Backbone interact. energy: -0.620 local terms energy: -385.483629 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -117.192 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 776 Temperature: 0.950000 Total energy: -1155.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.685563 (E_RNA) where: Base-Base interactions energy: -797.526 where: short stacking energy: -329.378 Base-Backbone interact. energy: 0.563 local terms energy: -360.722351 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -105.930 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 776 Temperature: 1.000000 Total energy: -1185.135131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.135131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.631775 (E_RNA) where: Base-Base interactions energy: -817.098 where: short stacking energy: -358.789 Base-Backbone interact. energy: -1.604 local terms energy: -366.929553 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -114.621 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 776 Temperature: 1.050000 Total energy: -1079.647936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.647936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.232010 (E_RNA) where: Base-Base interactions energy: -728.231 where: short stacking energy: -309.922 Base-Backbone interact. energy: -0.991 local terms energy: -351.009645 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -50.833 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 776 Temperature: 1.100000 Total energy: -1080.417555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.417555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.586107 (E_RNA) where: Base-Base interactions energy: -738.275 where: short stacking energy: -304.515 Base-Backbone interact. energy: -1.110 local terms energy: -341.200999 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -93.611 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 776 Temperature: 1.150000 Total energy: -976.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.076307 (E_RNA) where: Base-Base interactions energy: -651.439 where: short stacking energy: -274.401 Base-Backbone interact. energy: 1.616 local terms energy: -327.252971 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 776 Temperature: 1.200000 Total energy: -823.068593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.068593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.337706 (E_RNA) where: Base-Base interactions energy: -534.410 where: short stacking energy: -231.666 Base-Backbone interact. energy: -1.030 local terms energy: -288.897900 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 776 Temperature: 1.250000 Total energy: -820.105499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.105499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.622406 (E_RNA) where: Base-Base interactions energy: -526.875 where: short stacking energy: -230.334 Base-Backbone interact. energy: -0.057 local terms energy: -294.690212 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 776 Temperature: 1.300000 Total energy: -792.271420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.271420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.246027 (E_RNA) where: Base-Base interactions energy: -511.062 where: short stacking energy: -237.678 Base-Backbone interact. energy: 2.903 local terms energy: -285.087268 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 776 Temperature: 1.350000 Total energy: -691.766278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.766278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.382224 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.933 local terms energy: -256.042330 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 777 Temperature: 0.900000 Total energy: -1245.259819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.259819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.737893 (E_RNA) where: Base-Base interactions energy: -856.608 where: short stacking energy: -382.514 Base-Backbone interact. energy: -0.777 local terms energy: -388.352501 where: bonds (distance) C4'-P energy: -72.858 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -118.083 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 777 Temperature: 0.950000 Total energy: -1216.256161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.256161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.459418 (E_RNA) where: Base-Base interactions energy: -846.497 where: short stacking energy: -360.426 Base-Backbone interact. energy: -0.623 local terms energy: -369.340052 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -115.427 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 777 Temperature: 1.000000 Total energy: -1124.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.601680 (E_RNA) where: Base-Base interactions energy: -741.062 where: short stacking energy: -310.550 Base-Backbone interact. energy: -1.462 local terms energy: -383.077691 where: bonds (distance) C4'-P energy: -79.943 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -76.310 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 777 Temperature: 1.050000 Total energy: -1082.843359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.843359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.007375 (E_RNA) where: Base-Base interactions energy: -734.994 where: short stacking energy: -299.310 Base-Backbone interact. energy: -0.896 local terms energy: -347.117729 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -100.155 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 777 Temperature: 1.100000 Total energy: -1050.261063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.261063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.125002 (E_RNA) where: Base-Base interactions energy: -717.354 where: short stacking energy: -308.562 Base-Backbone interact. energy: -2.330 local terms energy: -332.440467 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -94.868 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 777 Temperature: 1.150000 Total energy: -930.191317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.191317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.220251 (E_RNA) where: Base-Base interactions energy: -650.977 where: short stacking energy: -254.527 Base-Backbone interact. energy: 0.999 local terms energy: -281.242682 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 777 Temperature: 1.200000 Total energy: -860.560608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.560608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.801295 (E_RNA) where: Base-Base interactions energy: -572.678 where: short stacking energy: -241.096 Base-Backbone interact. energy: -0.560 local terms energy: -288.562917 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 777 Temperature: 1.250000 Total energy: -888.341914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.341914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.886522 (E_RNA) where: Base-Base interactions energy: -592.108 where: short stacking energy: -255.450 Base-Backbone interact. energy: -0.584 local terms energy: -296.194344 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 777 Temperature: 1.300000 Total energy: -756.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.113840 (E_RNA) where: Base-Base interactions energy: -487.831 where: short stacking energy: -210.551 Base-Backbone interact. energy: 1.835 local terms energy: -272.118235 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 777 Temperature: 1.350000 Total energy: -677.894287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.513542 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -177.714 Base-Backbone interact. energy: -1.010 local terms energy: -254.933826 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 778 Temperature: 0.900000 Total energy: -1276.774319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.774319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.805854 (E_RNA) where: Base-Base interactions energy: -879.969 where: short stacking energy: -370.050 Base-Backbone interact. energy: -0.792 local terms energy: -399.045246 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -64.935 tors. eta vs tors. theta energy: -115.520 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 778 Temperature: 0.950000 Total energy: -1227.270436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.270436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.581498 (E_RNA) where: Base-Base interactions energy: -851.618 where: short stacking energy: -349.875 Base-Backbone interact. energy: -0.917 local terms energy: -376.046055 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 778 Temperature: 1.000000 Total energy: -1112.283644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.283644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.972777 (E_RNA) where: Base-Base interactions energy: -745.170 where: short stacking energy: -300.864 Base-Backbone interact. energy: -1.504 local terms energy: -366.299473 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -96.951 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 778 Temperature: 1.050000 Total energy: -1089.037292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.037292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.812902 (E_RNA) where: Base-Base interactions energy: -739.525 where: short stacking energy: -317.672 Base-Backbone interact. energy: -0.639 local terms energy: -349.648455 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -80.215 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 778 Temperature: 1.100000 Total energy: -1055.089306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.089306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.150071 (E_RNA) where: Base-Base interactions energy: -714.390 where: short stacking energy: -319.499 Base-Backbone interact. energy: 0.322 local terms energy: -342.082156 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 778 Temperature: 1.150000 Total energy: -959.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.766428 (E_RNA) where: Base-Base interactions energy: -640.116 where: short stacking energy: -275.747 Base-Backbone interact. energy: -1.175 local terms energy: -319.475692 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 778 Temperature: 1.200000 Total energy: -913.552559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.552559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.657156 (E_RNA) where: Base-Base interactions energy: -619.776 where: short stacking energy: -261.436 Base-Backbone interact. energy: 0.406 local terms energy: -295.286932 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -82.315 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 778 Temperature: 1.250000 Total energy: -795.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.742281 (E_RNA) where: Base-Base interactions energy: -542.960 where: short stacking energy: -236.996 Base-Backbone interact. energy: -2.120 local terms energy: -250.662630 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 778 Temperature: 1.300000 Total energy: -688.527988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.527988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.312075 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -171.891 Base-Backbone interact. energy: -2.469 local terms energy: -267.002839 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 778 Temperature: 1.350000 Total energy: -674.626856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.626856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.985979 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -200.396 Base-Backbone interact. energy: 0.103 local terms energy: -250.140105 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 779 Temperature: 0.900000 Total energy: -1263.413382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.413382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.606963 (E_RNA) where: Base-Base interactions energy: -874.094 where: short stacking energy: -372.093 Base-Backbone interact. energy: -0.079 local terms energy: -389.433728 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -110.167 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 779 Temperature: 0.950000 Total energy: -1216.441213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.441213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.226452 (E_RNA) where: Base-Base interactions energy: -832.754 where: short stacking energy: -351.112 Base-Backbone interact. energy: -0.920 local terms energy: -383.552102 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -78.401 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -110.120 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 779 Temperature: 1.000000 Total energy: -1115.437125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.437125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.600622 (E_RNA) where: Base-Base interactions energy: -729.678 where: short stacking energy: -322.373 Base-Backbone interact. energy: -0.477 local terms energy: -386.445439 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -81.365 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 779 Temperature: 1.050000 Total energy: -1056.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.395342 (E_RNA) where: Base-Base interactions energy: -715.117 where: short stacking energy: -307.169 Base-Backbone interact. energy: 0.291 local terms energy: -342.569649 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 779 Temperature: 1.100000 Total energy: -1041.451814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.451814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.018458 (E_RNA) where: Base-Base interactions energy: -716.565 where: short stacking energy: -296.092 Base-Backbone interact. energy: -1.952 local terms energy: -323.501638 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -96.738 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 779 Temperature: 1.150000 Total energy: -1019.364869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.364869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.365911 (E_RNA) where: Base-Base interactions energy: -693.810 where: short stacking energy: -312.376 Base-Backbone interact. energy: 1.049 local terms energy: -327.605500 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -96.724 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 779 Temperature: 1.200000 Total energy: -967.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.211517 (E_RNA) where: Base-Base interactions energy: -652.320 where: short stacking energy: -283.138 Base-Backbone interact. energy: -0.829 local terms energy: -315.062319 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 779 Temperature: 1.250000 Total energy: -804.817078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.817078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.022733 (E_RNA) where: Base-Base interactions energy: -527.893 where: short stacking energy: -234.439 Base-Backbone interact. energy: 1.717 local terms energy: -279.846826 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 779 Temperature: 1.300000 Total energy: -743.381139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.381139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.388740 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -223.635 Base-Backbone interact. energy: 0.787 local terms energy: -255.491806 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 779 Temperature: 1.350000 Total energy: -681.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.902921 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -197.463 Base-Backbone interact. energy: 0.623 local terms energy: -245.917607 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 780 Temperature: 0.900000 Total energy: -1280.212602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.212602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.260786 (E_RNA) where: Base-Base interactions energy: -873.151 where: short stacking energy: -375.623 Base-Backbone interact. energy: -2.041 local terms energy: -408.068962 where: bonds (distance) C4'-P energy: -75.473 bonds (distance) P-C4' energy: -73.796 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -60.447 tors. eta vs tors. theta energy: -115.233 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 780 Temperature: 0.950000 Total energy: -1211.869667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.869667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.093232 (E_RNA) where: Base-Base interactions energy: -834.369 where: short stacking energy: -338.570 Base-Backbone interact. energy: -0.454 local terms energy: -377.270128 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 780 Temperature: 1.000000 Total energy: -1120.878870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.878870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.592961 (E_RNA) where: Base-Base interactions energy: -754.971 where: short stacking energy: -313.552 Base-Backbone interact. energy: 1.411 local terms energy: -368.032662 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -107.574 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 780 Temperature: 1.050000 Total energy: -1054.790542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.790542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.089606 (E_RNA) where: Base-Base interactions energy: -701.300 where: short stacking energy: -313.677 Base-Backbone interact. energy: -1.232 local terms energy: -354.558182 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -102.813 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 780 Temperature: 1.100000 Total energy: -1001.110627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.110627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.129075 (E_RNA) where: Base-Base interactions energy: -661.059 where: short stacking energy: -293.346 Base-Backbone interact. energy: -2.739 local terms energy: -338.331545 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 780 Temperature: 1.150000 Total energy: -997.621900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.621900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.236256 (E_RNA) where: Base-Base interactions energy: -694.047 where: short stacking energy: -323.621 Base-Backbone interact. energy: 1.347 local terms energy: -305.536445 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -96.527 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 780 Temperature: 1.200000 Total energy: -898.467228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.467228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.222317 (E_RNA) where: Base-Base interactions energy: -610.963 where: short stacking energy: -262.531 Base-Backbone interact. energy: 0.397 local terms energy: -291.656684 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -70.808 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 780 Temperature: 1.250000 Total energy: -792.973240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.973240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.026184 (E_RNA) where: Base-Base interactions energy: -516.385 where: short stacking energy: -231.618 Base-Backbone interact. energy: 2.640 local terms energy: -280.281358 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 780 Temperature: 1.300000 Total energy: -682.866704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.866704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.662792 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -191.623 Base-Backbone interact. energy: -0.629 local terms energy: -251.957250 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 780 Temperature: 1.350000 Total energy: -680.931663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.245611 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -186.234 Base-Backbone interact. energy: 0.901 local terms energy: -255.464540 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 781 Temperature: 0.900000 Total energy: -1249.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.269094 (E_RNA) where: Base-Base interactions energy: -860.644 where: short stacking energy: -383.672 Base-Backbone interact. energy: -1.322 local terms energy: -389.302923 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -75.463 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -117.514 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 781 Temperature: 0.950000 Total energy: -1133.809940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.809940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.540726 (E_RNA) where: Base-Base interactions energy: -768.282 where: short stacking energy: -319.127 Base-Backbone interact. energy: -1.506 local terms energy: -365.752688 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -100.000 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 781 Temperature: 1.000000 Total energy: -1192.227808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.227808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.936568 (E_RNA) where: Base-Base interactions energy: -831.939 where: short stacking energy: -348.096 Base-Backbone interact. energy: -0.374 local terms energy: -360.623070 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -80.644 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -108.751 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 781 Temperature: 1.050000 Total energy: -1044.134412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.134412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.878492 (E_RNA) where: Base-Base interactions energy: -703.761 where: short stacking energy: -316.240 Base-Backbone interact. energy: -1.433 local terms energy: -339.684438 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 781 Temperature: 1.100000 Total energy: -988.185449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.185449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.360744 (E_RNA) where: Base-Base interactions energy: -656.339 where: short stacking energy: -302.691 Base-Backbone interact. energy: 1.383 local terms energy: -334.404737 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 781 Temperature: 1.150000 Total energy: -987.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.663141 (E_RNA) where: Base-Base interactions energy: -668.073 where: short stacking energy: -290.314 Base-Backbone interact. energy: -0.999 local terms energy: -319.590917 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -94.030 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 781 Temperature: 1.200000 Total energy: -905.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.155691 (E_RNA) where: Base-Base interactions energy: -605.530 where: short stacking energy: -264.903 Base-Backbone interact. energy: 2.623 local terms energy: -303.249479 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 781 Temperature: 1.250000 Total energy: -864.269366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.269366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.697364 (E_RNA) where: Base-Base interactions energy: -577.496 where: short stacking energy: -242.170 Base-Backbone interact. energy: -0.852 local terms energy: -287.349676 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 781 Temperature: 1.300000 Total energy: -703.451693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.451693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.936507 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -188.790 Base-Backbone interact. energy: 1.608 local terms energy: -263.570932 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 781 Temperature: 1.350000 Total energy: -681.637120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.637120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.463535 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -164.700 Base-Backbone interact. energy: -1.781 local terms energy: -261.523149 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 782 Temperature: 0.900000 Total energy: -1247.996391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.996391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.238279 (E_RNA) where: Base-Base interactions energy: -853.591 where: short stacking energy: -366.092 Base-Backbone interact. energy: -3.149 local terms energy: -392.497650 where: bonds (distance) C4'-P energy: -65.383 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -115.747 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 782 Temperature: 0.950000 Total energy: -1169.458952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.458952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.010545 (E_RNA) where: Base-Base interactions energy: -808.268 where: short stacking energy: -349.739 Base-Backbone interact. energy: -0.940 local terms energy: -360.802350 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -103.977 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 782 Temperature: 1.000000 Total energy: -1174.563620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.578230 (E_RNA) where: Base-Base interactions energy: -832.592 where: short stacking energy: -332.939 Base-Backbone interact. energy: -0.842 local terms energy: -342.144459 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -111.696 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 782 Temperature: 1.050000 Total energy: -1051.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.858797 (E_RNA) where: Base-Base interactions energy: -696.438 where: short stacking energy: -314.310 Base-Backbone interact. energy: -0.353 local terms energy: -355.066918 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -96.797 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 782 Temperature: 1.100000 Total energy: -1003.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.191962 (E_RNA) where: Base-Base interactions energy: -671.462 where: short stacking energy: -294.312 Base-Backbone interact. energy: -1.732 local terms energy: -330.997698 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -88.111 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 782 Temperature: 1.150000 Total energy: -1000.016185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.016185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.962329 (E_RNA) where: Base-Base interactions energy: -680.099 where: short stacking energy: -309.351 Base-Backbone interact. energy: -0.407 local terms energy: -320.456729 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 782 Temperature: 1.200000 Total energy: -935.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.267630 (E_RNA) where: Base-Base interactions energy: -619.314 where: short stacking energy: -270.859 Base-Backbone interact. energy: -1.576 local terms energy: -315.377727 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 782 Temperature: 1.250000 Total energy: -909.582653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.582653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.380151 (E_RNA) where: Base-Base interactions energy: -605.308 where: short stacking energy: -274.846 Base-Backbone interact. energy: -0.425 local terms energy: -304.646909 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 782 Temperature: 1.300000 Total energy: -721.135814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.135814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.345725 (E_RNA) where: Base-Base interactions energy: -457.392 where: short stacking energy: -216.519 Base-Backbone interact. energy: 2.144 local terms energy: -266.097856 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 782 Temperature: 1.350000 Total energy: -667.956762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.956762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.394719 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -174.895 Base-Backbone interact. energy: -1.402 local terms energy: -259.881046 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 783 Temperature: 0.900000 Total energy: -1252.961199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.961199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.326680 (E_RNA) where: Base-Base interactions energy: -853.720 where: short stacking energy: -360.895 Base-Backbone interact. energy: 0.039 local terms energy: -400.646059 where: bonds (distance) C4'-P energy: -68.077 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -83.461 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -121.381 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 783 Temperature: 0.950000 Total energy: -1220.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.193135 (E_RNA) where: Base-Base interactions energy: -850.410 where: short stacking energy: -372.026 Base-Backbone interact. energy: -1.474 local terms energy: -370.308963 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -108.048 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 783 Temperature: 1.000000 Total energy: -1136.454214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.454214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.065294 (E_RNA) where: Base-Base interactions energy: -777.118 where: short stacking energy: -333.618 Base-Backbone interact. energy: 1.083 local terms energy: -361.030786 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -101.360 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 783 Temperature: 1.050000 Total energy: -1042.917971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.917971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.195541 (E_RNA) where: Base-Base interactions energy: -686.172 where: short stacking energy: -304.077 Base-Backbone interact. energy: -0.443 local terms energy: -356.580693 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -89.698 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 783 Temperature: 1.100000 Total energy: -1011.689948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.689948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.409974 (E_RNA) where: Base-Base interactions energy: -672.141 where: short stacking energy: -309.035 Base-Backbone interact. energy: -0.837 local terms energy: -339.431836 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 783 Temperature: 1.150000 Total energy: -985.926958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.926958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.192796 (E_RNA) where: Base-Base interactions energy: -661.402 where: short stacking energy: -291.512 Base-Backbone interact. energy: -0.798 local terms energy: -324.993302 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -90.866 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 783 Temperature: 1.200000 Total energy: -930.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.210074 (E_RNA) where: Base-Base interactions energy: -636.332 where: short stacking energy: -276.352 Base-Backbone interact. energy: 0.013 local terms energy: -294.890834 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 783 Temperature: 1.250000 Total energy: -878.519984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.519984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.609956 (E_RNA) where: Base-Base interactions energy: -584.378 where: short stacking energy: -256.087 Base-Backbone interact. energy: 5.991 local terms energy: -301.222985 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 783 Temperature: 1.300000 Total energy: -748.667750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.667750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.140297 (E_RNA) where: Base-Base interactions energy: -483.600 where: short stacking energy: -226.124 Base-Backbone interact. energy: 0.921 local terms energy: -267.461048 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 783 Temperature: 1.350000 Total energy: -679.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.404384 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -177.660 Base-Backbone interact. energy: 0.895 local terms energy: -281.742145 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 784 Temperature: 0.900000 Total energy: -1251.221221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.221221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.869569 (E_RNA) where: Base-Base interactions energy: -850.976 where: short stacking energy: -381.461 Base-Backbone interact. energy: -0.854 local terms energy: -400.039685 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -115.556 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 784 Temperature: 0.950000 Total energy: -1220.713356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.713356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.679433 (E_RNA) where: Base-Base interactions energy: -845.077 where: short stacking energy: -368.848 Base-Backbone interact. energy: -1.323 local terms energy: -375.279126 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 784 Temperature: 1.000000 Total energy: -1085.641285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.226833 (E_RNA) where: Base-Base interactions energy: -740.614 where: short stacking energy: -314.625 Base-Backbone interact. energy: -0.364 local terms energy: -345.249000 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -94.479 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 784 Temperature: 1.050000 Total energy: -1078.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.220280 (E_RNA) where: Base-Base interactions energy: -729.463 where: short stacking energy: -305.051 Base-Backbone interact. energy: -1.799 local terms energy: -347.958612 where: bonds (distance) C4'-P energy: -66.729 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -103.033 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 784 Temperature: 1.100000 Total energy: -996.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.626392 (E_RNA) where: Base-Base interactions energy: -685.695 where: short stacking energy: -310.909 Base-Backbone interact. energy: 0.473 local terms energy: -311.404682 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -87.939 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 784 Temperature: 1.150000 Total energy: -978.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.958181 (E_RNA) where: Base-Base interactions energy: -649.720 where: short stacking energy: -279.333 Base-Backbone interact. energy: 2.901 local terms energy: -332.138622 where: bonds (distance) C4'-P energy: -65.123 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -71.075 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 784 Temperature: 1.200000 Total energy: -896.960835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.960835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.073294 (E_RNA) where: Base-Base interactions energy: -587.369 where: short stacking energy: -266.380 Base-Backbone interact. energy: -0.860 local terms energy: -309.844501 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 784 Temperature: 1.250000 Total energy: -900.095077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.692066 (E_RNA) where: Base-Base interactions energy: -602.616 where: short stacking energy: -250.567 Base-Backbone interact. energy: -1.497 local terms energy: -296.579182 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 784 Temperature: 1.300000 Total energy: -769.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.143561 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -219.627 Base-Backbone interact. energy: 0.389 local terms energy: -275.014031 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 784 Temperature: 1.350000 Total energy: -647.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.561586 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -180.556 Base-Backbone interact. energy: 0.686 local terms energy: -237.285666 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 785 Temperature: 0.900000 Total energy: -1262.844638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.844638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.092650 (E_RNA) where: Base-Base interactions energy: -860.686 where: short stacking energy: -371.409 Base-Backbone interact. energy: -1.081 local terms energy: -401.325449 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 785 Temperature: 0.950000 Total energy: -1226.252844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.252844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.589380 (E_RNA) where: Base-Base interactions energy: -854.728 where: short stacking energy: -345.702 Base-Backbone interact. energy: 0.987 local terms energy: -373.849076 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -115.813 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 785 Temperature: 1.000000 Total energy: -1068.971771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.971771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.474897 (E_RNA) where: Base-Base interactions energy: -718.715 where: short stacking energy: -311.002 Base-Backbone interact. energy: 0.436 local terms energy: -351.196104 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -52.136 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 785 Temperature: 1.050000 Total energy: -1066.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.888316 (E_RNA) where: Base-Base interactions energy: -708.542 where: short stacking energy: -293.323 Base-Backbone interact. energy: 0.497 local terms energy: -358.843755 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -77.897 flat angles P-C4'-P energy: -50.176 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 785 Temperature: 1.100000 Total energy: -1017.800721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.800721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.305241 (E_RNA) where: Base-Base interactions energy: -692.910 where: short stacking energy: -316.039 Base-Backbone interact. energy: 2.152 local terms energy: -328.547106 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 785 Temperature: 1.150000 Total energy: -985.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.102908 (E_RNA) where: Base-Base interactions energy: -666.671 where: short stacking energy: -306.103 Base-Backbone interact. energy: -1.618 local terms energy: -317.813576 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -90.264 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 785 Temperature: 1.200000 Total energy: -915.434794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.434794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.505400 (E_RNA) where: Base-Base interactions energy: -597.047 where: short stacking energy: -265.672 Base-Backbone interact. energy: -1.215 local terms energy: -318.242657 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 785 Temperature: 1.250000 Total energy: -900.043514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.074524 (E_RNA) where: Base-Base interactions energy: -628.080 where: short stacking energy: -257.736 Base-Backbone interact. energy: -0.723 local terms energy: -274.272269 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 785 Temperature: 1.300000 Total energy: -774.550698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.550698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.254031 (E_RNA) where: Base-Base interactions energy: -512.257 where: short stacking energy: -239.644 Base-Backbone interact. energy: -0.835 local terms energy: -263.161117 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 785 Temperature: 1.350000 Total energy: -716.941480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.941480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.672139 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.149 local terms energy: -248.226808 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 786 Temperature: 0.900000 Total energy: -1257.877486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.877486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.206450 (E_RNA) where: Base-Base interactions energy: -869.381 where: short stacking energy: -370.985 Base-Backbone interact. energy: -1.606 local terms energy: -387.220287 where: bonds (distance) C4'-P energy: -78.745 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -83.275 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -115.556 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 786 Temperature: 0.950000 Total energy: -1242.374886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.374886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.417138 (E_RNA) where: Base-Base interactions energy: -854.811 where: short stacking energy: -345.468 Base-Backbone interact. energy: -0.236 local terms energy: -388.369584 where: bonds (distance) C4'-P energy: -78.070 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -110.311 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 786 Temperature: 1.000000 Total energy: -1103.497988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.497988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.052165 (E_RNA) where: Base-Base interactions energy: -735.794 where: short stacking energy: -316.892 Base-Backbone interact. energy: -2.429 local terms energy: -365.829315 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -73.141 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -106.578 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 786 Temperature: 1.050000 Total energy: -1042.211666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.522625 (E_RNA) where: Base-Base interactions energy: -702.543 where: short stacking energy: -315.061 Base-Backbone interact. energy: 0.144 local terms energy: -340.123563 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -93.659 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 786 Temperature: 1.100000 Total energy: -1022.660905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.660905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.466523 (E_RNA) where: Base-Base interactions energy: -699.285 where: short stacking energy: -293.301 Base-Backbone interact. energy: -1.324 local terms energy: -322.857257 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -87.478 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 786 Temperature: 1.150000 Total energy: -995.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.099425 (E_RNA) where: Base-Base interactions energy: -653.946 where: short stacking energy: -286.783 Base-Backbone interact. energy: -0.812 local terms energy: -341.341231 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 786 Temperature: 1.200000 Total energy: -897.625328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.625328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.863647 (E_RNA) where: Base-Base interactions energy: -612.418 where: short stacking energy: -270.304 Base-Backbone interact. energy: 0.056 local terms energy: -286.501403 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 786 Temperature: 1.250000 Total energy: -880.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.869339 (E_RNA) where: Base-Base interactions energy: -601.050 where: short stacking energy: -250.956 Base-Backbone interact. energy: -1.059 local terms energy: -278.759677 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 786 Temperature: 1.300000 Total energy: -705.895442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.895442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.395192 (E_RNA) where: Base-Base interactions energy: -470.157 where: short stacking energy: -200.203 Base-Backbone interact. energy: -0.324 local terms energy: -235.914476 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 786 Temperature: 1.350000 Total energy: -676.318644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.318644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323077 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -189.097 Base-Backbone interact. energy: 2.428 local terms energy: -261.164485 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 787 Temperature: 0.900000 Total energy: -1249.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.078451 (E_RNA) where: Base-Base interactions energy: -857.555 where: short stacking energy: -365.520 Base-Backbone interact. energy: -0.817 local terms energy: -391.706728 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -77.809 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 787 Temperature: 0.950000 Total energy: -1228.121212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.121212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.389791 (E_RNA) where: Base-Base interactions energy: -850.554 where: short stacking energy: -372.640 Base-Backbone interact. energy: -0.274 local terms energy: -378.561281 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -83.968 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 787 Temperature: 1.000000 Total energy: -1125.102642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.102642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.250013 (E_RNA) where: Base-Base interactions energy: -747.241 where: short stacking energy: -303.147 Base-Backbone interact. energy: -3.709 local terms energy: -375.300363 where: bonds (distance) C4'-P energy: -77.353 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 787 Temperature: 1.050000 Total energy: -1066.452326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.452326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.875221 (E_RNA) where: Base-Base interactions energy: -728.938 where: short stacking energy: -316.708 Base-Backbone interact. energy: -0.276 local terms energy: -337.660371 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 787 Temperature: 1.100000 Total energy: -1035.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.871444 (E_RNA) where: Base-Base interactions energy: -689.573 where: short stacking energy: -287.848 Base-Backbone interact. energy: -3.821 local terms energy: -343.477386 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -90.130 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 787 Temperature: 1.150000 Total energy: -985.715318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.715318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.161056 (E_RNA) where: Base-Base interactions energy: -662.966 where: short stacking energy: -290.372 Base-Backbone interact. energy: 2.454 local terms energy: -325.648862 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 787 Temperature: 1.200000 Total energy: -926.018328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.018328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.448533 (E_RNA) where: Base-Base interactions energy: -628.971 where: short stacking energy: -277.229 Base-Backbone interact. energy: -1.203 local terms energy: -296.274158 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 787 Temperature: 1.250000 Total energy: -863.561943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.561943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.475165 (E_RNA) where: Base-Base interactions energy: -577.991 where: short stacking energy: -252.897 Base-Backbone interact. energy: 0.023 local terms energy: -286.507323 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 787 Temperature: 1.300000 Total energy: -696.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.076327 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -199.396 Base-Backbone interact. energy: -1.376 local terms energy: -263.700106 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 787 Temperature: 1.350000 Total energy: -666.539957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.539957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.333002 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -181.551 Base-Backbone interact. energy: -1.004 local terms energy: -239.358608 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 788 Temperature: 0.900000 Total energy: -1259.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.469268 (E_RNA) where: Base-Base interactions energy: -862.892 where: short stacking energy: -367.879 Base-Backbone interact. energy: -0.560 local terms energy: -396.017647 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -83.773 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -117.830 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 788 Temperature: 0.950000 Total energy: -1214.547125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.547125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.161649 (E_RNA) where: Base-Base interactions energy: -843.109 where: short stacking energy: -360.627 Base-Backbone interact. energy: -4.031 local terms energy: -368.021444 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -79.902 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 788 Temperature: 1.000000 Total energy: -1156.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.834248 (E_RNA) where: Base-Base interactions energy: -797.605 where: short stacking energy: -335.869 Base-Backbone interact. energy: -1.214 local terms energy: -358.015231 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 788 Temperature: 1.050000 Total energy: -1055.875502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.875502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.607149 (E_RNA) where: Base-Base interactions energy: -710.950 where: short stacking energy: -313.545 Base-Backbone interact. energy: -1.324 local terms energy: -344.333389 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -75.277 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 788 Temperature: 1.100000 Total energy: -1013.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.825598 (E_RNA) where: Base-Base interactions energy: -683.075 where: short stacking energy: -301.919 Base-Backbone interact. energy: -0.778 local terms energy: -329.972125 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -91.005 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 788 Temperature: 1.150000 Total energy: -979.123741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.123741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.954523 (E_RNA) where: Base-Base interactions energy: -661.810 where: short stacking energy: -278.549 Base-Backbone interact. energy: 2.149 local terms energy: -320.293629 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 788 Temperature: 1.200000 Total energy: -940.888075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.888075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.311808 (E_RNA) where: Base-Base interactions energy: -633.105 where: short stacking energy: -277.509 Base-Backbone interact. energy: 1.067 local terms energy: -309.273442 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 788 Temperature: 1.250000 Total energy: -860.709475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.709475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.432547 (E_RNA) where: Base-Base interactions energy: -571.137 where: short stacking energy: -248.211 Base-Backbone interact. energy: -1.368 local terms energy: -290.927000 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 788 Temperature: 1.300000 Total energy: -720.636512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.636512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.398971 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -211.646 Base-Backbone interact. energy: 0.968 local terms energy: -274.370094 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 788 Temperature: 1.350000 Total energy: -682.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.221883 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.691 local terms energy: -257.040117 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 789 Temperature: 0.900000 Total energy: -1260.451943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.451943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.057124 (E_RNA) where: Base-Base interactions energy: -875.107 where: short stacking energy: -374.882 Base-Backbone interact. energy: -0.924 local terms energy: -385.026465 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -112.743 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 789 Temperature: 0.950000 Total energy: -1214.186523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.186523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.602173 (E_RNA) where: Base-Base interactions energy: -837.429 where: short stacking energy: -356.487 Base-Backbone interact. energy: -0.475 local terms energy: -376.697514 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -71.560 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -117.024 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 789 Temperature: 1.000000 Total energy: -1162.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.570203 (E_RNA) where: Base-Base interactions energy: -792.785 where: short stacking energy: -337.886 Base-Backbone interact. energy: 3.231 local terms energy: -373.015933 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -103.700 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 789 Temperature: 1.050000 Total energy: -1076.492209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.492209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.816981 (E_RNA) where: Base-Base interactions energy: -734.580 where: short stacking energy: -324.943 Base-Backbone interact. energy: -1.943 local terms energy: -341.293632 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -67.015 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -100.351 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 789 Temperature: 1.100000 Total energy: -1021.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.934420 (E_RNA) where: Base-Base interactions energy: -677.054 where: short stacking energy: -286.738 Base-Backbone interact. energy: -0.868 local terms energy: -344.012236 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 789 Temperature: 1.150000 Total energy: -968.811579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.811579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.397908 (E_RNA) where: Base-Base interactions energy: -640.968 where: short stacking energy: -282.066 Base-Backbone interact. energy: 0.521 local terms energy: -328.950738 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 789 Temperature: 1.200000 Total energy: -938.783281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.783281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.369917 (E_RNA) where: Base-Base interactions energy: -630.803 where: short stacking energy: -274.168 Base-Backbone interact. energy: -0.969 local terms energy: -307.598265 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -89.462 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 789 Temperature: 1.250000 Total energy: -853.378064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.378064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.216112 (E_RNA) where: Base-Base interactions energy: -560.667 where: short stacking energy: -239.476 Base-Backbone interact. energy: -0.199 local terms energy: -293.349575 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 789 Temperature: 1.300000 Total energy: -694.213153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.213153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.214586 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -171.430 Base-Backbone interact. energy: -2.022 local terms energy: -270.425957 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -70.074 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 789 Temperature: 1.350000 Total energy: -660.627831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.627831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.654913 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -177.358 Base-Backbone interact. energy: 3.341 local terms energy: -244.435231 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 790 Temperature: 0.900000 Total energy: -1261.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.808616 (E_RNA) where: Base-Base interactions energy: -860.019 where: short stacking energy: -382.697 Base-Backbone interact. energy: -1.570 local terms energy: -400.219454 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -84.899 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 790 Temperature: 0.950000 Total energy: -1239.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.661036 (E_RNA) where: Base-Base interactions energy: -861.393 where: short stacking energy: -363.513 Base-Backbone interact. energy: -0.164 local terms energy: -378.104759 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -106.475 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 790 Temperature: 1.000000 Total energy: -1146.543215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.080515 (E_RNA) where: Base-Base interactions energy: -780.032 where: short stacking energy: -322.647 Base-Backbone interact. energy: -1.220 local terms energy: -365.828670 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 790 Temperature: 1.050000 Total energy: -1087.280455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.280455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.412820 (E_RNA) where: Base-Base interactions energy: -746.676 where: short stacking energy: -316.014 Base-Backbone interact. energy: -1.399 local terms energy: -339.337434 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 790 Temperature: 1.100000 Total energy: -1043.984305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.984305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.141596 (E_RNA) where: Base-Base interactions energy: -692.908 where: short stacking energy: -310.557 Base-Backbone interact. energy: 5.903 local terms energy: -357.136680 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -79.281 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 790 Temperature: 1.150000 Total energy: -944.055210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.055210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.348042 (E_RNA) where: Base-Base interactions energy: -628.957 where: short stacking energy: -257.863 Base-Backbone interact. energy: -0.832 local terms energy: -315.559038 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 790 Temperature: 1.200000 Total energy: -904.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.229196 (E_RNA) where: Base-Base interactions energy: -615.688 where: short stacking energy: -260.352 Base-Backbone interact. energy: 2.879 local terms energy: -292.420368 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 790 Temperature: 1.250000 Total energy: -863.944968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.944968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.316875 (E_RNA) where: Base-Base interactions energy: -581.374 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.427 local terms energy: -283.516684 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 790 Temperature: 1.300000 Total energy: -701.662751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.662751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.870950 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -203.354 Base-Backbone interact. energy: -1.574 local terms energy: -260.355428 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 790 Temperature: 1.350000 Total energy: -694.495983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.495983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.172603 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -190.706 Base-Backbone interact. energy: -1.191 local terms energy: -264.148621 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 791 Temperature: 0.900000 Total energy: -1259.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.215500 (E_RNA) where: Base-Base interactions energy: -861.788 where: short stacking energy: -361.553 Base-Backbone interact. energy: 0.240 local terms energy: -398.667256 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -117.522 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 791 Temperature: 0.950000 Total energy: -1188.650306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.650306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.151877 (E_RNA) where: Base-Base interactions energy: -822.258 where: short stacking energy: -348.612 Base-Backbone interact. energy: -1.603 local terms energy: -365.290719 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -109.107 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 791 Temperature: 1.000000 Total energy: -1132.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.608321 (E_RNA) where: Base-Base interactions energy: -777.690 where: short stacking energy: -317.804 Base-Backbone interact. energy: -1.220 local terms energy: -353.697869 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -98.371 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 791 Temperature: 1.050000 Total energy: -1105.097376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.097376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.591856 (E_RNA) where: Base-Base interactions energy: -773.265 where: short stacking energy: -335.048 Base-Backbone interact. energy: 1.995 local terms energy: -334.321243 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -67.090 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 791 Temperature: 1.100000 Total energy: -1002.260271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.260271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.973870 (E_RNA) where: Base-Base interactions energy: -679.396 where: short stacking energy: -299.665 Base-Backbone interact. energy: -0.351 local terms energy: -323.226069 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 791 Temperature: 1.150000 Total energy: -955.116345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.116345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.643877 (E_RNA) where: Base-Base interactions energy: -626.241 where: short stacking energy: -256.802 Base-Backbone interact. energy: -0.490 local terms energy: -328.912455 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -83.506 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 791 Temperature: 1.200000 Total energy: -919.415631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.415631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.553768 (E_RNA) where: Base-Base interactions energy: -626.760 where: short stacking energy: -268.909 Base-Backbone interact. energy: 1.298 local terms energy: -295.091490 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -83.217 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 791 Temperature: 1.250000 Total energy: -863.826034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.826034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.763679 (E_RNA) where: Base-Base interactions energy: -588.682 where: short stacking energy: -259.334 Base-Backbone interact. energy: -1.438 local terms energy: -275.643871 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 791 Temperature: 1.300000 Total energy: -686.667089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.667089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.412169 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -186.648 Base-Backbone interact. energy: 0.365 local terms energy: -252.093169 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 791 Temperature: 1.350000 Total energy: -680.559617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.559617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.466825 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -202.960 Base-Backbone interact. energy: -1.187 local terms energy: -234.800906 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 792 Temperature: 0.900000 Total energy: -1230.970008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.176150 (E_RNA) where: Base-Base interactions energy: -852.767 where: short stacking energy: -366.521 Base-Backbone interact. energy: -0.376 local terms energy: -378.033815 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -114.100 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 792 Temperature: 0.950000 Total energy: -1239.560821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.560821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.499460 (E_RNA) where: Base-Base interactions energy: -861.883 where: short stacking energy: -380.392 Base-Backbone interact. energy: -0.844 local terms energy: -377.772677 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -115.277 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 792 Temperature: 1.000000 Total energy: -1126.111355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.111355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.476312 (E_RNA) where: Base-Base interactions energy: -757.127 where: short stacking energy: -323.058 Base-Backbone interact. energy: -2.440 local terms energy: -366.909379 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -51.096 tors. eta vs tors. theta energy: -102.064 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 792 Temperature: 1.050000 Total energy: -1094.347223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.347223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.715885 (E_RNA) where: Base-Base interactions energy: -752.385 where: short stacking energy: -324.574 Base-Backbone interact. energy: -0.245 local terms energy: -342.085651 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 792 Temperature: 1.100000 Total energy: -1021.133185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.133185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.046198 (E_RNA) where: Base-Base interactions energy: -714.116 where: short stacking energy: -313.340 Base-Backbone interact. energy: -1.406 local terms energy: -306.523833 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 792 Temperature: 1.150000 Total energy: -992.396170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.396170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.031311 (E_RNA) where: Base-Base interactions energy: -655.453 where: short stacking energy: -293.188 Base-Backbone interact. energy: 0.007 local terms energy: -337.586040 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -70.067 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 792 Temperature: 1.200000 Total energy: -907.820882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.820882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.197292 (E_RNA) where: Base-Base interactions energy: -592.677 where: short stacking energy: -258.104 Base-Backbone interact. energy: -1.515 local terms energy: -318.005422 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 792 Temperature: 1.250000 Total energy: -848.859348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.426653 (E_RNA) where: Base-Base interactions energy: -562.232 where: short stacking energy: -245.115 Base-Backbone interact. energy: 1.323 local terms energy: -289.518200 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 792 Temperature: 1.300000 Total energy: -691.907891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.161638 (E_RNA) where: Base-Base interactions energy: -461.282 where: short stacking energy: -192.866 Base-Backbone interact. energy: -0.020 local terms energy: -231.859370 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 792 Temperature: 1.350000 Total energy: -698.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.063217 (E_RNA) where: Base-Base interactions energy: -461.879 where: short stacking energy: -204.310 Base-Backbone interact. energy: 1.221 local terms energy: -239.405356 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 793 Temperature: 0.900000 Total energy: -1245.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.594456 (E_RNA) where: Base-Base interactions energy: -861.051 where: short stacking energy: -384.208 Base-Backbone interact. energy: 0.583 local terms energy: -385.126513 where: bonds (distance) C4'-P energy: -69.535 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -118.536 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 793 Temperature: 0.950000 Total energy: -1236.811829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.811829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.463835 (E_RNA) where: Base-Base interactions energy: -854.431 where: short stacking energy: -378.537 Base-Backbone interact. energy: -1.045 local terms energy: -381.988102 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -114.923 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 793 Temperature: 1.000000 Total energy: -1137.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.685394 (E_RNA) where: Base-Base interactions energy: -782.755 where: short stacking energy: -330.802 Base-Backbone interact. energy: -1.133 local terms energy: -353.797321 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 793 Temperature: 1.050000 Total energy: -1076.799927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.799927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.323056 (E_RNA) where: Base-Base interactions energy: -733.072 where: short stacking energy: -306.669 Base-Backbone interact. energy: -0.787 local terms energy: -343.463928 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 793 Temperature: 1.100000 Total energy: -1059.417070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.417070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.283061 (E_RNA) where: Base-Base interactions energy: -726.775 where: short stacking energy: -319.657 Base-Backbone interact. energy: 0.425 local terms energy: -333.932630 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 793 Temperature: 1.150000 Total energy: -938.743845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.182250 (E_RNA) where: Base-Base interactions energy: -626.347 where: short stacking energy: -272.744 Base-Backbone interact. energy: -1.543 local terms energy: -311.291614 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 793 Temperature: 1.200000 Total energy: -965.606306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.606306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.524096 (E_RNA) where: Base-Base interactions energy: -647.958 where: short stacking energy: -283.462 Base-Backbone interact. energy: -0.442 local terms energy: -318.124184 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -87.344 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 793 Temperature: 1.250000 Total energy: -847.529171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.588392 (E_RNA) where: Base-Base interactions energy: -560.605 where: short stacking energy: -231.887 Base-Backbone interact. energy: -1.062 local terms energy: -286.921705 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 793 Temperature: 1.300000 Total energy: -698.171814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.171814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.939204 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -207.006 Base-Backbone interact. energy: -1.854 local terms energy: -232.535847 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 793 Temperature: 1.350000 Total energy: -667.992803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.992803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.225392 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -207.162 Base-Backbone interact. energy: -0.280 local terms energy: -235.937725 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 794 Temperature: 0.900000 Total energy: -1245.401060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.401060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.917261 (E_RNA) where: Base-Base interactions energy: -846.556 where: short stacking energy: -367.618 Base-Backbone interact. energy: -1.636 local terms energy: -397.725086 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -112.639 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 794 Temperature: 0.950000 Total energy: -1193.230641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.840796 (E_RNA) where: Base-Base interactions energy: -811.530 where: short stacking energy: -364.373 Base-Backbone interact. energy: -1.784 local terms energy: -380.526599 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -65.749 flat angles C4'-P-C4' energy: -79.160 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -114.506 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 794 Temperature: 1.000000 Total energy: -1124.244707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.244707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.757916 (E_RNA) where: Base-Base interactions energy: -759.203 where: short stacking energy: -323.903 Base-Backbone interact. energy: -3.475 local terms energy: -362.079116 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -104.499 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 794 Temperature: 1.050000 Total energy: -1109.897674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.897674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.476967 (E_RNA) where: Base-Base interactions energy: -755.156 where: short stacking energy: -322.131 Base-Backbone interact. energy: -0.945 local terms energy: -354.376536 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -96.740 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 794 Temperature: 1.100000 Total energy: -1003.142105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.142105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.817070 (E_RNA) where: Base-Base interactions energy: -669.392 where: short stacking energy: -268.603 Base-Backbone interact. energy: -1.097 local terms energy: -333.328057 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -71.117 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 794 Temperature: 1.150000 Total energy: -960.609670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.609670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.053570 (E_RNA) where: Base-Base interactions energy: -662.162 where: short stacking energy: -278.982 Base-Backbone interact. energy: 1.883 local terms energy: -300.774742 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 794 Temperature: 1.200000 Total energy: -979.287886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.479110 (E_RNA) where: Base-Base interactions energy: -668.143 where: short stacking energy: -277.807 Base-Backbone interact. energy: 0.776 local terms energy: -312.112502 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 794 Temperature: 1.250000 Total energy: -784.752566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.752566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.023657 (E_RNA) where: Base-Base interactions energy: -536.806 where: short stacking energy: -234.973 Base-Backbone interact. energy: -0.668 local terms energy: -248.549582 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 794 Temperature: 1.300000 Total energy: -719.267291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.267291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.726254 (E_RNA) where: Base-Base interactions energy: -471.446 where: short stacking energy: -210.389 Base-Backbone interact. energy: -0.293 local terms energy: -252.987240 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 794 Temperature: 1.350000 Total energy: -685.695772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.652716 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -190.454 Base-Backbone interact. energy: 4.348 local terms energy: -280.607647 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 795 Temperature: 0.900000 Total energy: -1249.713489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.713489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.900944 (E_RNA) where: Base-Base interactions energy: -861.823 where: short stacking energy: -372.153 Base-Backbone interact. energy: -1.550 local terms energy: -386.527782 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -71.550 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -120.503 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 795 Temperature: 0.950000 Total energy: -1202.759814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.759814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.118948 (E_RNA) where: Base-Base interactions energy: -831.633 where: short stacking energy: -357.295 Base-Backbone interact. energy: 0.639 local terms energy: -372.124337 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -110.252 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 795 Temperature: 1.000000 Total energy: -1133.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.010479 (E_RNA) where: Base-Base interactions energy: -785.120 where: short stacking energy: -342.875 Base-Backbone interact. energy: -1.196 local terms energy: -347.694497 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -110.193 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 795 Temperature: 1.050000 Total energy: -1083.789708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.789708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.270492 (E_RNA) where: Base-Base interactions energy: -728.756 where: short stacking energy: -324.857 Base-Backbone interact. energy: -0.449 local terms energy: -355.065237 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -98.399 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 795 Temperature: 1.100000 Total energy: -1029.703272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.703272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.626840 (E_RNA) where: Base-Base interactions energy: -673.219 where: short stacking energy: -301.375 Base-Backbone interact. energy: -0.253 local terms energy: -357.154736 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -100.194 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 795 Temperature: 1.150000 Total energy: -960.298072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.298072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.003308 (E_RNA) where: Base-Base interactions energy: -649.305 where: short stacking energy: -293.559 Base-Backbone interact. energy: -0.568 local terms energy: -311.130197 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 795 Temperature: 1.200000 Total energy: -932.224105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.224105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.591075 (E_RNA) where: Base-Base interactions energy: -615.189 where: short stacking energy: -272.354 Base-Backbone interact. energy: -0.913 local terms energy: -316.489300 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 795 Temperature: 1.250000 Total energy: -836.557042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.557042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.521613 (E_RNA) where: Base-Base interactions energy: -556.346 where: short stacking energy: -248.642 Base-Backbone interact. energy: -1.063 local terms energy: -280.112854 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 795 Temperature: 1.300000 Total energy: -696.287833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.287833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605356 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -196.406 Base-Backbone interact. energy: -1.495 local terms energy: -256.627804 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 795 Temperature: 1.350000 Total energy: -670.470665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.470665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.042468 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -190.106 Base-Backbone interact. energy: -1.328 local terms energy: -224.875900 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 796 Temperature: 0.900000 Total energy: -1260.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.187346 (E_RNA) where: Base-Base interactions energy: -872.304 where: short stacking energy: -359.879 Base-Backbone interact. energy: -1.187 local terms energy: -387.696434 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -80.016 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -114.238 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 796 Temperature: 0.950000 Total energy: -1213.257374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.257374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.652836 (E_RNA) where: Base-Base interactions energy: -844.294 where: short stacking energy: -370.187 Base-Backbone interact. energy: -0.576 local terms energy: -370.782762 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -74.847 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -111.057 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 796 Temperature: 1.000000 Total energy: -1144.327275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.327275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.601465 (E_RNA) where: Base-Base interactions energy: -777.943 where: short stacking energy: -334.850 Base-Backbone interact. energy: -3.431 local terms energy: -363.226943 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -108.532 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 796 Temperature: 1.050000 Total energy: -1088.266490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.266490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.414486 (E_RNA) where: Base-Base interactions energy: -754.179 where: short stacking energy: -326.828 Base-Backbone interact. energy: -1.010 local terms energy: -333.225041 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 796 Temperature: 1.100000 Total energy: -1000.202369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.202369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.100584 (E_RNA) where: Base-Base interactions energy: -666.140 where: short stacking energy: -278.835 Base-Backbone interact. energy: -0.131 local terms energy: -334.829865 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -71.841 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 796 Temperature: 1.150000 Total energy: -959.114623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.114623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.436491 (E_RNA) where: Base-Base interactions energy: -649.120 where: short stacking energy: -281.661 Base-Backbone interact. energy: -1.120 local terms energy: -309.196081 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 796 Temperature: 1.200000 Total energy: -975.887929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.887929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.821412 (E_RNA) where: Base-Base interactions energy: -663.695 where: short stacking energy: -289.479 Base-Backbone interact. energy: 2.266 local terms energy: -315.392147 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 796 Temperature: 1.250000 Total energy: -800.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.678596 (E_RNA) where: Base-Base interactions energy: -525.758 where: short stacking energy: -218.642 Base-Backbone interact. energy: 1.383 local terms energy: -277.303428 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 796 Temperature: 1.300000 Total energy: -683.586821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.586821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.050923 (E_RNA) where: Base-Base interactions energy: -450.133 where: short stacking energy: -199.580 Base-Backbone interact. energy: -0.654 local terms energy: -233.263938 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 796 Temperature: 1.350000 Total energy: -688.807112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.807112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.883753 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -198.324 Base-Backbone interact. energy: -2.404 local terms energy: -256.930465 where: bonds (distance) C4'-P energy: -69.021 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 797 Temperature: 0.900000 Total energy: -1265.185544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.185544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.671701 (E_RNA) where: Base-Base interactions energy: -853.929 where: short stacking energy: -362.035 Base-Backbone interact. energy: -0.563 local terms energy: -411.179501 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -117.131 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 797 Temperature: 0.950000 Total energy: -1167.369853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.369853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.686060 (E_RNA) where: Base-Base interactions energy: -791.811 where: short stacking energy: -345.516 Base-Backbone interact. energy: -1.848 local terms energy: -374.027049 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -75.951 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -101.001 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 797 Temperature: 1.000000 Total energy: -1180.621293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.621293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.136904 (E_RNA) where: Base-Base interactions energy: -803.354 where: short stacking energy: -342.569 Base-Backbone interact. energy: -0.191 local terms energy: -377.591383 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -114.235 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 797 Temperature: 1.050000 Total energy: -1073.415801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.415801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.161822 (E_RNA) where: Base-Base interactions energy: -725.843 where: short stacking energy: -324.833 Base-Backbone interact. energy: -1.203 local terms energy: -347.115891 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 797 Temperature: 1.100000 Total energy: -1022.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.920867 (E_RNA) where: Base-Base interactions energy: -686.940 where: short stacking energy: -295.523 Base-Backbone interact. energy: 1.066 local terms energy: -338.047437 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -76.649 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 797 Temperature: 1.150000 Total energy: -965.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.547571 (E_RNA) where: Base-Base interactions energy: -662.087 where: short stacking energy: -294.721 Base-Backbone interact. energy: -0.260 local terms energy: -303.199978 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 797 Temperature: 1.200000 Total energy: -952.963445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.963445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.520395 (E_RNA) where: Base-Base interactions energy: -624.602 where: short stacking energy: -284.711 Base-Backbone interact. energy: 1.135 local terms energy: -330.053809 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -71.034 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -84.767 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 797 Temperature: 1.250000 Total energy: -814.409106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.409106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.745837 (E_RNA) where: Base-Base interactions energy: -529.607 where: short stacking energy: -239.305 Base-Backbone interact. energy: 0.822 local terms energy: -286.960970 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 797 Temperature: 1.300000 Total energy: -712.919216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.595363 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -210.932 Base-Backbone interact. energy: -1.049 local terms energy: -240.003295 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 797 Temperature: 1.350000 Total energy: -653.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.532311 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -195.105 Base-Backbone interact. energy: -1.601 local terms energy: -244.236417 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 798 Temperature: 0.900000 Total energy: -1247.084671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.084671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.790551 (E_RNA) where: Base-Base interactions energy: -854.142 where: short stacking energy: -363.299 Base-Backbone interact. energy: -0.790 local terms energy: -392.859409 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -76.823 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -114.445 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 798 Temperature: 0.950000 Total energy: -1172.756232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.039476 (E_RNA) where: Base-Base interactions energy: -783.778 where: short stacking energy: -329.764 Base-Backbone interact. energy: -1.200 local terms energy: -388.061534 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -73.974 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 798 Temperature: 1.000000 Total energy: -1166.396532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.396532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.670141 (E_RNA) where: Base-Base interactions energy: -798.289 where: short stacking energy: -353.605 Base-Backbone interact. energy: -0.902 local terms energy: -367.478665 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -102.420 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 798 Temperature: 1.050000 Total energy: -1037.686788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.686788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.860904 (E_RNA) where: Base-Base interactions energy: -699.208 where: short stacking energy: -297.988 Base-Backbone interact. energy: -1.199 local terms energy: -337.453452 where: bonds (distance) C4'-P energy: -68.459 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 798 Temperature: 1.100000 Total energy: -1012.900839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.900839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.686634 (E_RNA) where: Base-Base interactions energy: -691.462 where: short stacking energy: -297.740 Base-Backbone interact. energy: -1.487 local terms energy: -320.738132 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 798 Temperature: 1.150000 Total energy: -960.216302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.216302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.786780 (E_RNA) where: Base-Base interactions energy: -641.844 where: short stacking energy: -283.301 Base-Backbone interact. energy: -0.525 local terms energy: -318.417389 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 798 Temperature: 1.200000 Total energy: -920.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.050898 (E_RNA) where: Base-Base interactions energy: -638.108 where: short stacking energy: -269.661 Base-Backbone interact. energy: -2.022 local terms energy: -281.920028 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 798 Temperature: 1.250000 Total energy: -797.339415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.339415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.345506 (E_RNA) where: Base-Base interactions energy: -531.282 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.396 local terms energy: -266.666881 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 798 Temperature: 1.300000 Total energy: -691.665385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.665385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.714484 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -191.560 Base-Backbone interact. energy: -0.456 local terms energy: -270.419706 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 798 Temperature: 1.350000 Total energy: -654.109184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.966484 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -187.463 Base-Backbone interact. energy: 4.134 local terms energy: -225.160555 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 799 Temperature: 0.900000 Total energy: -1249.090645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.090645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.598906 (E_RNA) where: Base-Base interactions energy: -848.164 where: short stacking energy: -366.029 Base-Backbone interact. energy: 0.036 local terms energy: -401.471172 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -115.389 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 799 Temperature: 0.950000 Total energy: -1180.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.143288 (E_RNA) where: Base-Base interactions energy: -821.660 where: short stacking energy: -357.872 Base-Backbone interact. energy: -0.598 local terms energy: -358.885436 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -109.996 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 799 Temperature: 1.000000 Total energy: -1162.622779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.622779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.742192 (E_RNA) where: Base-Base interactions energy: -781.479 where: short stacking energy: -336.009 Base-Backbone interact. energy: -0.403 local terms energy: -380.859783 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -107.584 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 799 Temperature: 1.050000 Total energy: -1052.964978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.964978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.282916 (E_RNA) where: Base-Base interactions energy: -718.408 where: short stacking energy: -295.228 Base-Backbone interact. energy: 0.515 local terms energy: -335.390464 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -90.140 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 799 Temperature: 1.100000 Total energy: -1032.914185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.448827 (E_RNA) where: Base-Base interactions energy: -696.042 where: short stacking energy: -299.027 Base-Backbone interact. energy: -0.801 local terms energy: -336.605863 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -52.071 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 799 Temperature: 1.150000 Total energy: -940.944374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.944374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.396632 (E_RNA) where: Base-Base interactions energy: -631.072 where: short stacking energy: -279.413 Base-Backbone interact. energy: -1.987 local terms energy: -310.337876 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -68.940 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 799 Temperature: 1.200000 Total energy: -932.581106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.581106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.338156 (E_RNA) where: Base-Base interactions energy: -619.990 where: short stacking energy: -269.189 Base-Backbone interact. energy: -2.047 local terms energy: -312.301469 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 799 Temperature: 1.250000 Total energy: -811.571450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.571450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.692077 (E_RNA) where: Base-Base interactions energy: -530.435 where: short stacking energy: -236.483 Base-Backbone interact. energy: -0.902 local terms energy: -281.354462 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -68.556 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 799 Temperature: 1.300000 Total energy: -695.212899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.212899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.233655 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -193.682 Base-Backbone interact. energy: -0.391 local terms energy: -251.150585 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 799 Temperature: 1.350000 Total energy: -671.938696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.938696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.974249 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -184.072 Base-Backbone interact. energy: -2.015 local terms energy: -246.450642 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 800 Temperature: 0.900000 Total energy: -1254.370520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.370520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.829260 (E_RNA) where: Base-Base interactions energy: -874.349 where: short stacking energy: -384.223 Base-Backbone interact. energy: -0.004 local terms energy: -381.476811 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -78.240 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -114.080 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 800 Temperature: 0.950000 Total energy: -1180.595779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.595779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.769119 (E_RNA) where: Base-Base interactions energy: -818.057 where: short stacking energy: -360.018 Base-Backbone interact. energy: -1.538 local terms energy: -361.174291 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -108.376 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 800 Temperature: 1.000000 Total energy: -1160.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.329997 (E_RNA) where: Base-Base interactions energy: -805.824 where: short stacking energy: -358.234 Base-Backbone interact. energy: -0.135 local terms energy: -355.370952 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -104.958 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 800 Temperature: 1.050000 Total energy: -1074.458056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.458056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.411787 (E_RNA) where: Base-Base interactions energy: -717.919 where: short stacking energy: -297.306 Base-Backbone interact. energy: -1.265 local terms energy: -356.227019 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -74.380 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -56.448 tors. eta vs tors. theta energy: -94.171 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 800 Temperature: 1.100000 Total energy: -1021.714789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.714789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.616160 (E_RNA) where: Base-Base interactions energy: -701.724 where: short stacking energy: -309.591 Base-Backbone interact. energy: 0.255 local terms energy: -321.147253 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 800 Temperature: 1.150000 Total energy: -946.016842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.016842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.823241 (E_RNA) where: Base-Base interactions energy: -644.814 where: short stacking energy: -280.536 Base-Backbone interact. energy: -0.032 local terms energy: -301.977154 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 800 Temperature: 1.200000 Total energy: -920.230622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.808371 (E_RNA) where: Base-Base interactions energy: -611.941 where: short stacking energy: -249.975 Base-Backbone interact. energy: -0.975 local terms energy: -307.892094 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 800 Temperature: 1.250000 Total energy: -829.708605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.708605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.554730 (E_RNA) where: Base-Base interactions energy: -540.333 where: short stacking energy: -220.302 Base-Backbone interact. energy: 0.125 local terms energy: -290.345933 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 800 Temperature: 1.300000 Total energy: -680.839431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.839431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.821686 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -191.380 Base-Backbone interact. energy: -1.147 local terms energy: -246.663124 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 800 Temperature: 1.350000 Total energy: -645.359985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.359985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009929 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.728 local terms energy: -238.427434 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 801 Temperature: 0.900000 Total energy: -1255.287075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.712153 (E_RNA) where: Base-Base interactions energy: -866.366 where: short stacking energy: -363.764 Base-Backbone interact. energy: -1.078 local terms energy: -388.268753 where: bonds (distance) C4'-P energy: -67.930 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -77.065 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -122.875 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 801 Temperature: 0.950000 Total energy: -1168.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.421095 (E_RNA) where: Base-Base interactions energy: -820.347 where: short stacking energy: -349.492 Base-Backbone interact. energy: -2.038 local terms energy: -347.035413 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -48.350 tors. eta vs tors. theta energy: -102.560 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 801 Temperature: 1.000000 Total energy: -1177.626817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.626817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.228980 (E_RNA) where: Base-Base interactions energy: -809.569 where: short stacking energy: -363.474 Base-Backbone interact. energy: -0.776 local terms energy: -367.884347 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -56.204 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 801 Temperature: 1.050000 Total energy: -1031.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.331003 (E_RNA) where: Base-Base interactions energy: -711.789 where: short stacking energy: -311.651 Base-Backbone interact. energy: 0.313 local terms energy: -320.855073 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -71.433 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 801 Temperature: 1.100000 Total energy: -1030.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.123170 (E_RNA) where: Base-Base interactions energy: -657.361 where: short stacking energy: -303.403 Base-Backbone interact. energy: -1.428 local terms energy: -372.334000 where: bonds (distance) C4'-P energy: -68.915 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -103.443 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 801 Temperature: 1.150000 Total energy: -967.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.542981 (E_RNA) where: Base-Base interactions energy: -654.987 where: short stacking energy: -289.510 Base-Backbone interact. energy: -1.960 local terms energy: -311.596293 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 801 Temperature: 1.200000 Total energy: -899.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.225870 (E_RNA) where: Base-Base interactions energy: -612.881 where: short stacking energy: -255.325 Base-Backbone interact. energy: -1.543 local terms energy: -285.802079 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 801 Temperature: 1.250000 Total energy: -849.094322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.094322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.336293 (E_RNA) where: Base-Base interactions energy: -571.221 where: short stacking energy: -225.541 Base-Backbone interact. energy: -1.637 local terms energy: -277.478068 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 801 Temperature: 1.300000 Total energy: -700.702595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.702595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.234851 (E_RNA) where: Base-Base interactions energy: -456.909 where: short stacking energy: -207.467 Base-Backbone interact. energy: 1.903 local terms energy: -246.229296 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 801 Temperature: 1.350000 Total energy: -664.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.445492 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -200.235 Base-Backbone interact. energy: 0.732 local terms energy: -246.488448 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 802 Temperature: 0.900000 Total energy: -1250.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.892959 (E_RNA) where: Base-Base interactions energy: -856.522 where: short stacking energy: -373.990 Base-Backbone interact. energy: 0.388 local terms energy: -394.758830 where: bonds (distance) C4'-P energy: -76.656 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -121.359 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 802 Temperature: 0.950000 Total energy: -1136.609350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.609350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.867757 (E_RNA) where: Base-Base interactions energy: -780.583 where: short stacking energy: -333.259 Base-Backbone interact. energy: -0.324 local terms energy: -355.960968 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -101.800 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 802 Temperature: 1.000000 Total energy: -1153.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.337438 (E_RNA) where: Base-Base interactions energy: -788.395 where: short stacking energy: -350.846 Base-Backbone interact. energy: -0.645 local terms energy: -365.297549 where: bonds (distance) C4'-P energy: -70.872 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -105.513 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 802 Temperature: 1.050000 Total energy: -1042.911436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.911436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.635182 (E_RNA) where: Base-Base interactions energy: -701.880 where: short stacking energy: -317.171 Base-Backbone interact. energy: -1.564 local terms energy: -340.191704 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 802 Temperature: 1.100000 Total energy: -1039.612883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.612883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.132080 (E_RNA) where: Base-Base interactions energy: -692.877 where: short stacking energy: -286.533 Base-Backbone interact. energy: -0.129 local terms energy: -347.126224 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -88.046 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 802 Temperature: 1.150000 Total energy: -1017.977881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.977881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.650156 (E_RNA) where: Base-Base interactions energy: -669.614 where: short stacking energy: -297.057 Base-Backbone interact. energy: -0.671 local terms energy: -349.364957 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 802 Temperature: 1.200000 Total energy: -895.906681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.906681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.159097 (E_RNA) where: Base-Base interactions energy: -616.378 where: short stacking energy: -262.956 Base-Backbone interact. energy: -1.359 local terms energy: -278.421907 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 802 Temperature: 1.250000 Total energy: -906.827691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.881139 (E_RNA) where: Base-Base interactions energy: -617.514 where: short stacking energy: -258.914 Base-Backbone interact. energy: -1.827 local terms energy: -288.540723 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 802 Temperature: 1.300000 Total energy: -687.000708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.000708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.843382 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -193.583 Base-Backbone interact. energy: 5.148 local terms energy: -252.470929 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 802 Temperature: 1.350000 Total energy: -685.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.389049 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -195.088 Base-Backbone interact. energy: -1.238 local terms energy: -243.670255 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 803 Temperature: 0.900000 Total energy: -1247.690127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.690127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.977646 (E_RNA) where: Base-Base interactions energy: -851.956 where: short stacking energy: -364.091 Base-Backbone interact. energy: -2.641 local terms energy: -393.380580 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -81.314 flat angles P-C4'-P energy: -55.714 tors. eta vs tors. theta energy: -119.043 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 803 Temperature: 0.950000 Total energy: -1197.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.871869 (E_RNA) where: Base-Base interactions energy: -810.861 where: short stacking energy: -353.297 Base-Backbone interact. energy: -0.629 local terms energy: -386.381140 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -110.541 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 803 Temperature: 1.000000 Total energy: -1144.912386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.912386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.464208 (E_RNA) where: Base-Base interactions energy: -781.114 where: short stacking energy: -319.783 Base-Backbone interact. energy: -0.121 local terms energy: -364.229248 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -78.134 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 803 Temperature: 1.050000 Total energy: -1034.907479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.907479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.606740 (E_RNA) where: Base-Base interactions energy: -705.924 where: short stacking energy: -314.772 Base-Backbone interact. energy: 0.754 local terms energy: -330.436639 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 803 Temperature: 1.100000 Total energy: -1043.694929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.694929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.357233 (E_RNA) where: Base-Base interactions energy: -708.469 where: short stacking energy: -278.496 Base-Backbone interact. energy: 2.951 local terms energy: -338.840018 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -84.384 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 803 Temperature: 1.150000 Total energy: -971.570173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.570173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.054103 (E_RNA) where: Base-Base interactions energy: -654.979 where: short stacking energy: -287.721 Base-Backbone interact. energy: -0.774 local terms energy: -317.301353 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 803 Temperature: 1.200000 Total energy: -834.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.066311 (E_RNA) where: Base-Base interactions energy: -554.548 where: short stacking energy: -237.937 Base-Backbone interact. energy: 1.855 local terms energy: -283.374042 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 803 Temperature: 1.250000 Total energy: -806.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.817713 (E_RNA) where: Base-Base interactions energy: -525.257 where: short stacking energy: -232.235 Base-Backbone interact. energy: -2.038 local terms energy: -280.522906 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 803 Temperature: 1.300000 Total energy: -713.826448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.826448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.642491 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -201.369 Base-Backbone interact. energy: 0.547 local terms energy: -276.768372 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 803 Temperature: 1.350000 Total energy: -668.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034117 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -180.923 Base-Backbone interact. energy: -1.000 local terms energy: -248.944142 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 804 Temperature: 0.900000 Total energy: -1262.391378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.391378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.561038 (E_RNA) where: Base-Base interactions energy: -877.247 where: short stacking energy: -359.042 Base-Backbone interact. energy: 0.184 local terms energy: -386.498141 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 804 Temperature: 0.950000 Total energy: -1222.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.713990 (E_RNA) where: Base-Base interactions energy: -843.451 where: short stacking energy: -375.370 Base-Backbone interact. energy: 0.462 local terms energy: -380.724509 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -81.434 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -113.281 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 804 Temperature: 1.000000 Total energy: -1163.778853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.778853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.157758 (E_RNA) where: Base-Base interactions energy: -811.174 where: short stacking energy: -351.496 Base-Backbone interact. energy: -1.517 local terms energy: -351.466949 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 804 Temperature: 1.050000 Total energy: -1029.153887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.153887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.779137 (E_RNA) where: Base-Base interactions energy: -709.498 where: short stacking energy: -304.688 Base-Backbone interact. energy: 0.662 local terms energy: -320.943179 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 804 Temperature: 1.100000 Total energy: -1059.228841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.228841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.846457 (E_RNA) where: Base-Base interactions energy: -724.233 where: short stacking energy: -300.106 Base-Backbone interact. energy: -0.507 local terms energy: -335.106650 where: bonds (distance) C4'-P energy: -70.913 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 804 Temperature: 1.150000 Total energy: -974.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.888042 (E_RNA) where: Base-Base interactions energy: -684.979 where: short stacking energy: -288.879 Base-Backbone interact. energy: 3.176 local terms energy: -293.084481 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 804 Temperature: 1.200000 Total energy: -881.261471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.261471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.865433 (E_RNA) where: Base-Base interactions energy: -595.218 where: short stacking energy: -261.400 Base-Backbone interact. energy: -1.530 local terms energy: -285.117433 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 804 Temperature: 1.250000 Total energy: -812.343762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.343762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.385744 (E_RNA) where: Base-Base interactions energy: -537.787 where: short stacking energy: -238.369 Base-Backbone interact. energy: 0.163 local terms energy: -275.762152 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 804 Temperature: 1.300000 Total energy: -731.666031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.666031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.726202 (E_RNA) where: Base-Base interactions energy: -490.042 where: short stacking energy: -213.070 Base-Backbone interact. energy: 1.300 local terms energy: -244.984887 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 804 Temperature: 1.350000 Total energy: -673.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.494691 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -192.854 Base-Backbone interact. energy: 5.093 local terms energy: -250.597578 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 805 Temperature: 0.900000 Total energy: -1245.537471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.537471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.819998 (E_RNA) where: Base-Base interactions energy: -852.916 where: short stacking energy: -357.330 Base-Backbone interact. energy: -1.070 local terms energy: -391.833756 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -76.868 flat angles C4'-P-C4' energy: -84.820 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 805 Temperature: 0.950000 Total energy: -1164.190566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.190566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.401824 (E_RNA) where: Base-Base interactions energy: -787.898 where: short stacking energy: -333.340 Base-Backbone interact. energy: -0.452 local terms energy: -376.052607 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -102.673 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 805 Temperature: 1.000000 Total energy: -1168.293732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.293732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.141827 (E_RNA) where: Base-Base interactions energy: -807.925 where: short stacking energy: -362.304 Base-Backbone interact. energy: 0.012 local terms energy: -361.229395 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -114.205 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 805 Temperature: 1.050000 Total energy: -1097.990397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.990397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.226696 (E_RNA) where: Base-Base interactions energy: -758.499 where: short stacking energy: -328.115 Base-Backbone interact. energy: -0.688 local terms energy: -340.039511 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -75.654 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -99.317 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 805 Temperature: 1.100000 Total energy: -1006.900989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.900989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.171511 (E_RNA) where: Base-Base interactions energy: -691.028 where: short stacking energy: -289.357 Base-Backbone interact. energy: 0.631 local terms energy: -316.774625 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 805 Temperature: 1.150000 Total energy: -976.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.564186 (E_RNA) where: Base-Base interactions energy: -646.130 where: short stacking energy: -273.932 Base-Backbone interact. energy: -1.112 local terms energy: -330.322320 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 805 Temperature: 1.200000 Total energy: -869.088144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.088144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.626458 (E_RNA) where: Base-Base interactions energy: -584.328 where: short stacking energy: -252.245 Base-Backbone interact. energy: -0.517 local terms energy: -284.780649 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 805 Temperature: 1.250000 Total energy: -798.956216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.956216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.661325 (E_RNA) where: Base-Base interactions energy: -514.761 where: short stacking energy: -208.338 Base-Backbone interact. energy: -0.117 local terms energy: -285.783051 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 805 Temperature: 1.300000 Total energy: -732.312670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.312670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.390860 (E_RNA) where: Base-Base interactions energy: -471.941 where: short stacking energy: -217.790 Base-Backbone interact. energy: -0.488 local terms energy: -260.961782 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 805 Temperature: 1.350000 Total energy: -665.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.026410 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -186.554 Base-Backbone interact. energy: 0.101 local terms energy: -231.775754 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 806 Temperature: 0.900000 Total energy: -1263.739979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.895598 (E_RNA) where: Base-Base interactions energy: -886.712 where: short stacking energy: -372.864 Base-Backbone interact. energy: -1.135 local terms energy: -376.048887 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -114.276 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 806 Temperature: 0.950000 Total energy: -1171.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.313745 (E_RNA) where: Base-Base interactions energy: -800.614 where: short stacking energy: -345.059 Base-Backbone interact. energy: -3.754 local terms energy: -366.945721 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -107.617 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 806 Temperature: 1.000000 Total energy: -1165.902614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.902614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.931177 (E_RNA) where: Base-Base interactions energy: -778.920 where: short stacking energy: -348.349 Base-Backbone interact. energy: -1.012 local terms energy: -386.999640 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -111.527 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 806 Temperature: 1.050000 Total energy: -1110.105683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.105683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.173533 (E_RNA) where: Base-Base interactions energy: -746.107 where: short stacking energy: -330.492 Base-Backbone interact. energy: -0.655 local terms energy: -364.411570 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -107.428 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 806 Temperature: 1.100000 Total energy: -1008.289216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.289216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.532056 (E_RNA) where: Base-Base interactions energy: -674.355 where: short stacking energy: -282.766 Base-Backbone interact. energy: -0.681 local terms energy: -334.496386 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -73.476 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -85.810 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 806 Temperature: 1.150000 Total energy: -999.199296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.533655 (E_RNA) where: Base-Base interactions energy: -691.031 where: short stacking energy: -283.225 Base-Backbone interact. energy: -1.158 local terms energy: -307.344741 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -86.844 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 806 Temperature: 1.200000 Total energy: -847.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.693983 (E_RNA) where: Base-Base interactions energy: -569.399 where: short stacking energy: -246.021 Base-Backbone interact. energy: 0.667 local terms energy: -278.962139 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 806 Temperature: 1.250000 Total energy: -798.030798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.030798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.743641 (E_RNA) where: Base-Base interactions energy: -513.755 where: short stacking energy: -240.716 Base-Backbone interact. energy: -1.211 local terms energy: -285.777465 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 806 Temperature: 1.300000 Total energy: -696.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.713696 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -205.170 Base-Backbone interact. energy: 0.852 local terms energy: -252.970058 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 806 Temperature: 1.350000 Total energy: -684.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187214 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -191.736 Base-Backbone interact. energy: 1.541 local terms energy: -252.867279 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 807 Temperature: 0.900000 Total energy: -1246.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.268540 (E_RNA) where: Base-Base interactions energy: -851.829 where: short stacking energy: -380.186 Base-Backbone interact. energy: 0.100 local terms energy: -395.539678 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -53.628 tors. eta vs tors. theta energy: -116.002 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 807 Temperature: 0.950000 Total energy: -1210.504249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.504249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.226131 (E_RNA) where: Base-Base interactions energy: -824.695 where: short stacking energy: -361.770 Base-Backbone interact. energy: -0.244 local terms energy: -386.287540 where: bonds (distance) C4'-P energy: -76.973 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -111.034 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 807 Temperature: 1.000000 Total energy: -1146.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.090322 (E_RNA) where: Base-Base interactions energy: -792.041 where: short stacking energy: -334.967 Base-Backbone interact. energy: -1.776 local terms energy: -353.273153 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -105.971 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 807 Temperature: 1.050000 Total energy: -1092.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.427806 (E_RNA) where: Base-Base interactions energy: -757.511 where: short stacking energy: -332.391 Base-Backbone interact. energy: -0.085 local terms energy: -335.831823 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -95.754 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 807 Temperature: 1.100000 Total energy: -1024.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.055220 (E_RNA) where: Base-Base interactions energy: -695.537 where: short stacking energy: -300.480 Base-Backbone interact. energy: -0.319 local terms energy: -330.199290 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -77.133 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 807 Temperature: 1.150000 Total energy: -952.958969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.958969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.742207 (E_RNA) where: Base-Base interactions energy: -652.717 where: short stacking energy: -288.246 Base-Backbone interact. energy: -1.603 local terms energy: -299.423080 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 807 Temperature: 1.200000 Total energy: -849.682006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.682006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.240456 (E_RNA) where: Base-Base interactions energy: -581.585 where: short stacking energy: -234.639 Base-Backbone interact. energy: -0.972 local terms energy: -267.683963 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 807 Temperature: 1.250000 Total energy: -792.142126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.142126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707310 (E_RNA) where: Base-Base interactions energy: -512.251 where: short stacking energy: -207.361 Base-Backbone interact. energy: 3.550 local terms energy: -284.005937 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 807 Temperature: 1.300000 Total energy: -666.334437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.334437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.446562 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -176.481 Base-Backbone interact. energy: -1.738 local terms energy: -232.794111 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 807 Temperature: 1.350000 Total energy: -669.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.799787 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.841 local terms energy: -255.259494 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 808 Temperature: 0.900000 Total energy: -1244.540097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.540097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.950132 (E_RNA) where: Base-Base interactions energy: -862.464 where: short stacking energy: -369.378 Base-Backbone interact. energy: 0.358 local terms energy: -382.844401 where: bonds (distance) C4'-P energy: -71.585 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -109.163 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 808 Temperature: 0.950000 Total energy: -1184.963616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.963616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.977585 (E_RNA) where: Base-Base interactions energy: -822.614 where: short stacking energy: -367.181 Base-Backbone interact. energy: -0.072 local terms energy: -363.292039 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -81.260 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 808 Temperature: 1.000000 Total energy: -1161.381075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.381075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.246710 (E_RNA) where: Base-Base interactions energy: -803.786 where: short stacking energy: -332.230 Base-Backbone interact. energy: -0.880 local terms energy: -357.580816 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -103.626 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 808 Temperature: 1.050000 Total energy: -1101.554643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.554643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.308729 (E_RNA) where: Base-Base interactions energy: -736.365 where: short stacking energy: -324.605 Base-Backbone interact. energy: -2.592 local terms energy: -363.352252 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -106.788 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 808 Temperature: 1.100000 Total energy: -1007.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.900697 (E_RNA) where: Base-Base interactions energy: -678.300 where: short stacking energy: -285.879 Base-Backbone interact. energy: -0.926 local terms energy: -328.675180 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 808 Temperature: 1.150000 Total energy: -940.378319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.643840 (E_RNA) where: Base-Base interactions energy: -637.388 where: short stacking energy: -274.067 Base-Backbone interact. energy: -1.722 local terms energy: -301.533501 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 808 Temperature: 1.200000 Total energy: -832.719308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.719308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.427111 (E_RNA) where: Base-Base interactions energy: -551.949 where: short stacking energy: -227.419 Base-Backbone interact. energy: -0.836 local terms energy: -280.642926 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 808 Temperature: 1.250000 Total energy: -816.475522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.475522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.449593 (E_RNA) where: Base-Base interactions energy: -574.764 where: short stacking energy: -227.678 Base-Backbone interact. energy: -2.451 local terms energy: -240.234334 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 808 Temperature: 1.300000 Total energy: -674.416051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.416051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.699151 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -179.904 Base-Backbone interact. energy: 0.379 local terms energy: -260.240496 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 808 Temperature: 1.350000 Total energy: -672.442028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.442028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.330768 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -193.614 Base-Backbone interact. energy: -0.062 local terms energy: -231.103166 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 809 Temperature: 0.900000 Total energy: -1243.301344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.301344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.527152 (E_RNA) where: Base-Base interactions energy: -855.917 where: short stacking energy: -360.990 Base-Backbone interact. energy: -1.185 local terms energy: -386.425650 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 809 Temperature: 0.950000 Total energy: -1197.061034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.061034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.914127 (E_RNA) where: Base-Base interactions energy: -838.125 where: short stacking energy: -355.879 Base-Backbone interact. energy: -1.253 local terms energy: -358.536329 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -109.807 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 809 Temperature: 1.000000 Total energy: -1165.339484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.339484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.805954 (E_RNA) where: Base-Base interactions energy: -803.605 where: short stacking energy: -343.338 Base-Backbone interact. energy: -0.473 local terms energy: -361.728428 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -115.930 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 809 Temperature: 1.050000 Total energy: -1115.651062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.651062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.079091 (E_RNA) where: Base-Base interactions energy: -768.460 where: short stacking energy: -312.717 Base-Backbone interact. energy: 0.754 local terms energy: -348.372200 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -100.323 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 809 Temperature: 1.100000 Total energy: -1013.811072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.811072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.881860 (E_RNA) where: Base-Base interactions energy: -695.962 where: short stacking energy: -299.063 Base-Backbone interact. energy: -2.642 local terms energy: -316.277538 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 809 Temperature: 1.150000 Total energy: -979.242530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.242530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.700881 (E_RNA) where: Base-Base interactions energy: -659.508 where: short stacking energy: -295.278 Base-Backbone interact. energy: -0.356 local terms energy: -319.836767 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 809 Temperature: 1.200000 Total energy: -839.535363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.423801 (E_RNA) where: Base-Base interactions energy: -552.162 where: short stacking energy: -240.043 Base-Backbone interact. energy: -2.620 local terms energy: -285.641648 where: bonds (distance) C4'-P energy: -70.194 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 809 Temperature: 1.250000 Total energy: -857.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.756332 (E_RNA) where: Base-Base interactions energy: -570.910 where: short stacking energy: -242.113 Base-Backbone interact. energy: -1.209 local terms energy: -285.638080 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 809 Temperature: 1.300000 Total energy: -693.054655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.054655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.987064 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -189.896 Base-Backbone interact. energy: -1.828 local terms energy: -275.707774 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 809 Temperature: 1.350000 Total energy: -674.297250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.303901 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -202.764 Base-Backbone interact. energy: 0.328 local terms energy: -247.898225 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 810 Temperature: 0.900000 Total energy: -1250.896343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.896343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.613276 (E_RNA) where: Base-Base interactions energy: -875.715 where: short stacking energy: -374.826 Base-Backbone interact. energy: -1.357 local terms energy: -374.540730 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -51.267 tors. eta vs tors. theta energy: -114.387 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 810 Temperature: 0.950000 Total energy: -1196.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.330608 (E_RNA) where: Base-Base interactions energy: -836.078 where: short stacking energy: -334.542 Base-Backbone interact. energy: 0.860 local terms energy: -362.112194 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -80.101 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -107.236 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 810 Temperature: 1.000000 Total energy: -1171.753157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.753157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.381302 (E_RNA) where: Base-Base interactions energy: -801.586 where: short stacking energy: -356.550 Base-Backbone interact. energy: -0.587 local terms energy: -370.208332 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -108.609 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 810 Temperature: 1.050000 Total energy: -1098.618530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.618530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.002855 (E_RNA) where: Base-Base interactions energy: -769.585 where: short stacking energy: -327.222 Base-Backbone interact. energy: -0.751 local terms energy: -328.667046 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -103.115 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 810 Temperature: 1.100000 Total energy: -1048.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.240113 (E_RNA) where: Base-Base interactions energy: -722.794 where: short stacking energy: -310.162 Base-Backbone interact. energy: -0.753 local terms energy: -325.693230 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 810 Temperature: 1.150000 Total energy: -974.929152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.929152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.507933 (E_RNA) where: Base-Base interactions energy: -666.234 where: short stacking energy: -305.262 Base-Backbone interact. energy: -0.993 local terms energy: -308.280838 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 810 Temperature: 1.200000 Total energy: -857.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.812604 (E_RNA) where: Base-Base interactions energy: -568.927 where: short stacking energy: -246.243 Base-Backbone interact. energy: 0.143 local terms energy: -290.029207 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 810 Temperature: 1.250000 Total energy: -872.240500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.240500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.711143 (E_RNA) where: Base-Base interactions energy: -578.464 where: short stacking energy: -259.979 Base-Backbone interact. energy: 3.699 local terms energy: -297.945858 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 810 Temperature: 1.300000 Total energy: -698.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829512 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -209.091 Base-Backbone interact. energy: -1.290 local terms energy: -268.752198 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 810 Temperature: 1.350000 Total energy: -675.626538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.626538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.581342 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -204.495 Base-Backbone interact. energy: -1.218 local terms energy: -236.525671 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 811 Temperature: 0.900000 Total energy: -1249.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.905674 (E_RNA) where: Base-Base interactions energy: -858.542 where: short stacking energy: -377.136 Base-Backbone interact. energy: -0.425 local terms energy: -390.938349 where: bonds (distance) C4'-P energy: -65.703 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -113.473 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 811 Temperature: 0.950000 Total energy: -1204.153967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.400756 (E_RNA) where: Base-Base interactions energy: -832.853 where: short stacking energy: -340.237 Base-Backbone interact. energy: -0.647 local terms energy: -370.900468 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 811 Temperature: 1.000000 Total energy: -1152.584365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.584365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.770064 (E_RNA) where: Base-Base interactions energy: -782.754 where: short stacking energy: -340.230 Base-Backbone interact. energy: -0.708 local terms energy: -369.308208 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -75.702 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -94.556 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 811 Temperature: 1.050000 Total energy: -1091.714359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.714359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.045258 (E_RNA) where: Base-Base interactions energy: -739.607 where: short stacking energy: -312.393 Base-Backbone interact. energy: -0.185 local terms energy: -352.253792 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -81.777 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -91.262 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 811 Temperature: 1.100000 Total energy: -1046.993266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.993266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.568515 (E_RNA) where: Base-Base interactions energy: -713.661 where: short stacking energy: -299.734 Base-Backbone interact. energy: -0.680 local terms energy: -333.227420 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 811 Temperature: 1.150000 Total energy: -937.952225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.952225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.851270 (E_RNA) where: Base-Base interactions energy: -628.302 where: short stacking energy: -267.275 Base-Backbone interact. energy: 2.308 local terms energy: -312.856807 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 811 Temperature: 1.200000 Total energy: -857.808853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.808853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.095652 (E_RNA) where: Base-Base interactions energy: -558.851 where: short stacking energy: -234.417 Base-Backbone interact. energy: -0.613 local terms energy: -299.632211 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 811 Temperature: 1.250000 Total energy: -870.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.970501 (E_RNA) where: Base-Base interactions energy: -596.398 where: short stacking energy: -249.702 Base-Backbone interact. energy: 0.589 local terms energy: -279.160997 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 811 Temperature: 1.300000 Total energy: -701.732762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.732762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.885461 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -205.404 Base-Backbone interact. energy: -0.805 local terms energy: -262.855717 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 811 Temperature: 1.350000 Total energy: -682.787757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.787757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.654089 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.125 local terms energy: -259.490623 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 812 Temperature: 0.900000 Total energy: -1241.114134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.114134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.498135 (E_RNA) where: Base-Base interactions energy: -864.495 where: short stacking energy: -360.591 Base-Backbone interact. energy: -1.788 local terms energy: -375.215167 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -105.856 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 812 Temperature: 0.950000 Total energy: -1229.539222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.539222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.521002 (E_RNA) where: Base-Base interactions energy: -854.568 where: short stacking energy: -356.444 Base-Backbone interact. energy: -1.838 local terms energy: -374.115719 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -111.398 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 812 Temperature: 1.000000 Total energy: -1161.079083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.565740 (E_RNA) where: Base-Base interactions energy: -802.178 where: short stacking energy: -332.586 Base-Backbone interact. energy: -0.774 local terms energy: -358.614227 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -105.037 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 812 Temperature: 1.050000 Total energy: -1093.347411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.347411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.696056 (E_RNA) where: Base-Base interactions energy: -755.170 where: short stacking energy: -326.633 Base-Backbone interact. energy: 0.342 local terms energy: -338.868458 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -103.455 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 812 Temperature: 1.100000 Total energy: -1043.601475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.601475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.081803 (E_RNA) where: Base-Base interactions energy: -711.980 where: short stacking energy: -303.224 Base-Backbone interact. energy: -1.914 local terms energy: -330.187125 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 812 Temperature: 1.150000 Total energy: -966.210056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.210056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.865995 (E_RNA) where: Base-Base interactions energy: -632.973 where: short stacking energy: -291.666 Base-Backbone interact. energy: -0.623 local terms energy: -333.269521 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -52.002 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 812 Temperature: 1.200000 Total energy: -880.743701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.743701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.095362 (E_RNA) where: Base-Base interactions energy: -597.166 where: short stacking energy: -271.389 Base-Backbone interact. energy: -1.064 local terms energy: -284.864864 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 812 Temperature: 1.250000 Total energy: -833.540110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.540110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.856537 (E_RNA) where: Base-Base interactions energy: -564.359 where: short stacking energy: -237.916 Base-Backbone interact. energy: 1.944 local terms energy: -272.441639 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 812 Temperature: 1.300000 Total energy: -726.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.033021 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -195.327 Base-Backbone interact. energy: -2.002 local terms energy: -254.261168 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 812 Temperature: 1.350000 Total energy: -668.591857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.591857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.311028 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -188.802 Base-Backbone interact. energy: -1.425 local terms energy: -236.332813 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 813 Temperature: 0.900000 Total energy: -1238.054853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.054853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.253486 (E_RNA) where: Base-Base interactions energy: -855.534 where: short stacking energy: -353.944 Base-Backbone interact. energy: -2.348 local terms energy: -380.371603 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -111.994 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 813 Temperature: 0.950000 Total energy: -1230.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.262062 (E_RNA) where: Base-Base interactions energy: -847.052 where: short stacking energy: -367.520 Base-Backbone interact. energy: -2.140 local terms energy: -383.070047 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -81.512 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -117.733 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 813 Temperature: 1.000000 Total energy: -1177.661873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.661873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.094569 (E_RNA) where: Base-Base interactions energy: -816.130 where: short stacking energy: -347.898 Base-Backbone interact. energy: 0.820 local terms energy: -362.784727 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -111.596 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 813 Temperature: 1.050000 Total energy: -1041.461657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.461657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.876662 (E_RNA) where: Base-Base interactions energy: -685.526 where: short stacking energy: -308.661 Base-Backbone interact. energy: -0.666 local terms energy: -355.684708 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -104.497 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 813 Temperature: 1.100000 Total energy: -1057.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.566379 (E_RNA) where: Base-Base interactions energy: -717.014 where: short stacking energy: -295.493 Base-Backbone interact. energy: 0.382 local terms energy: -341.933950 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -91.583 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 813 Temperature: 1.150000 Total energy: -964.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.693490 (E_RNA) where: Base-Base interactions energy: -643.023 where: short stacking energy: -270.687 Base-Backbone interact. energy: -2.293 local terms energy: -319.377278 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 813 Temperature: 1.200000 Total energy: -900.988763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.988763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.326363 (E_RNA) where: Base-Base interactions energy: -613.017 where: short stacking energy: -258.784 Base-Backbone interact. energy: -1.269 local terms energy: -287.040752 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 813 Temperature: 1.250000 Total energy: -824.239264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.239264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.861313 (E_RNA) where: Base-Base interactions energy: -560.086 where: short stacking energy: -238.635 Base-Backbone interact. energy: 7.529 local terms energy: -272.304287 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 813 Temperature: 1.300000 Total energy: -705.433102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.433102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.000761 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.848 local terms energy: -260.884508 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 813 Temperature: 1.350000 Total energy: -663.849874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.943611 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -192.386 Base-Backbone interact. energy: 1.548 local terms energy: -249.204654 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 814 Temperature: 0.900000 Total energy: -1253.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.829566 (E_RNA) where: Base-Base interactions energy: -866.600 where: short stacking energy: -364.503 Base-Backbone interact. energy: -0.539 local terms energy: -386.691027 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -119.738 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 814 Temperature: 0.950000 Total energy: -1202.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.735483 (E_RNA) where: Base-Base interactions energy: -842.876 where: short stacking energy: -373.566 Base-Backbone interact. energy: 0.126 local terms energy: -359.985314 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 814 Temperature: 1.000000 Total energy: -1179.357223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.357223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.550266 (E_RNA) where: Base-Base interactions energy: -804.307 where: short stacking energy: -356.618 Base-Backbone interact. energy: -4.159 local terms energy: -372.084666 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -109.683 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 814 Temperature: 1.050000 Total energy: -1055.656230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.656230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.313510 (E_RNA) where: Base-Base interactions energy: -712.621 where: short stacking energy: -310.144 Base-Backbone interact. energy: 0.161 local terms energy: -343.853539 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 814 Temperature: 1.100000 Total energy: -1045.012127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.012127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.840133 (E_RNA) where: Base-Base interactions energy: -725.215 where: short stacking energy: -295.411 Base-Backbone interact. energy: -0.048 local terms energy: -322.577732 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 814 Temperature: 1.150000 Total energy: -943.329206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.329206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.294984 (E_RNA) where: Base-Base interactions energy: -624.577 where: short stacking energy: -274.259 Base-Backbone interact. energy: -1.168 local terms energy: -318.550418 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 814 Temperature: 1.200000 Total energy: -887.715708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.715708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.396496 (E_RNA) where: Base-Base interactions energy: -591.816 where: short stacking energy: -250.269 Base-Backbone interact. energy: -1.330 local terms energy: -295.250135 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 814 Temperature: 1.250000 Total energy: -838.778313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.778313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.526045 (E_RNA) where: Base-Base interactions energy: -561.100 where: short stacking energy: -233.617 Base-Backbone interact. energy: -0.859 local terms energy: -277.567263 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 814 Temperature: 1.300000 Total energy: -707.595456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.595456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.006517 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -196.418 Base-Backbone interact. energy: -2.051 local terms energy: -261.809569 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 814 Temperature: 1.350000 Total energy: -701.226933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.226933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.444930 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -196.401 Base-Backbone interact. energy: 0.008 local terms energy: -262.407643 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 815 Temperature: 0.900000 Total energy: -1246.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.799910 (E_RNA) where: Base-Base interactions energy: -860.241 where: short stacking energy: -369.937 Base-Backbone interact. energy: -1.473 local terms energy: -385.085250 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -117.675 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 815 Temperature: 0.950000 Total energy: -1205.213204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.213204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.376068 (E_RNA) where: Base-Base interactions energy: -819.061 where: short stacking energy: -335.133 Base-Backbone interact. energy: 0.521 local terms energy: -386.836305 where: bonds (distance) C4'-P energy: -73.820 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 815 Temperature: 1.000000 Total energy: -1175.976221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.976221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.150400 (E_RNA) where: Base-Base interactions energy: -802.447 where: short stacking energy: -363.338 Base-Backbone interact. energy: -1.045 local terms energy: -372.658707 where: bonds (distance) C4'-P energy: -78.252 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -108.797 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 815 Temperature: 1.050000 Total energy: -1037.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.583078 (E_RNA) where: Base-Base interactions energy: -711.300 where: short stacking energy: -303.135 Base-Backbone interact. energy: -0.403 local terms energy: -326.879261 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 815 Temperature: 1.100000 Total energy: -1066.579506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.579506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.195150 (E_RNA) where: Base-Base interactions energy: -745.802 where: short stacking energy: -314.698 Base-Backbone interact. energy: -1.310 local terms energy: -320.082434 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 815 Temperature: 1.150000 Total energy: -937.813423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.813423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.119566 (E_RNA) where: Base-Base interactions energy: -620.460 where: short stacking energy: -266.064 Base-Backbone interact. energy: -1.340 local terms energy: -320.319232 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 815 Temperature: 1.200000 Total energy: -855.609290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.609290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.206864 (E_RNA) where: Base-Base interactions energy: -586.614 where: short stacking energy: -234.432 Base-Backbone interact. energy: 1.858 local terms energy: -271.451303 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 815 Temperature: 1.250000 Total energy: -871.392040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.392040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.207522 (E_RNA) where: Base-Base interactions energy: -576.095 where: short stacking energy: -256.922 Base-Backbone interact. energy: -1.053 local terms energy: -296.059546 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 815 Temperature: 1.300000 Total energy: -696.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605394 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -192.383 Base-Backbone interact. energy: 3.235 local terms energy: -266.254785 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 815 Temperature: 1.350000 Total energy: -680.071278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.996118 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -186.817 Base-Backbone interact. energy: 1.051 local terms energy: -236.917743 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 816 Temperature: 0.900000 Total energy: -1224.662790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.662790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.076089 (E_RNA) where: Base-Base interactions energy: -846.666 where: short stacking energy: -354.224 Base-Backbone interact. energy: -0.749 local terms energy: -377.660739 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -111.427 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 816 Temperature: 0.950000 Total energy: -1227.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.026814 (E_RNA) where: Base-Base interactions energy: -849.886 where: short stacking energy: -366.781 Base-Backbone interact. energy: -0.274 local terms energy: -377.866687 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -118.019 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 816 Temperature: 1.000000 Total energy: -1185.360468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.360468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.689524 (E_RNA) where: Base-Base interactions energy: -819.258 where: short stacking energy: -352.730 Base-Backbone interact. energy: 0.068 local terms energy: -366.498703 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -105.619 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 816 Temperature: 1.050000 Total energy: -1031.015497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.015497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.372532 (E_RNA) where: Base-Base interactions energy: -695.136 where: short stacking energy: -291.820 Base-Backbone interact. energy: -3.041 local terms energy: -333.194778 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -69.966 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 816 Temperature: 1.100000 Total energy: -1078.892580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.892580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.409440 (E_RNA) where: Base-Base interactions energy: -743.772 where: short stacking energy: -300.409 Base-Backbone interact. energy: -1.856 local terms energy: -333.780749 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 816 Temperature: 1.150000 Total energy: -955.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.536927 (E_RNA) where: Base-Base interactions energy: -633.704 where: short stacking energy: -271.056 Base-Backbone interact. energy: -0.404 local terms energy: -322.429282 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 816 Temperature: 1.200000 Total energy: -933.341476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.341476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.068385 (E_RNA) where: Base-Base interactions energy: -617.451 where: short stacking energy: -260.040 Base-Backbone interact. energy: 0.561 local terms energy: -318.177688 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 816 Temperature: 1.250000 Total energy: -838.309159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.372867 (E_RNA) where: Base-Base interactions energy: -567.651 where: short stacking energy: -241.121 Base-Backbone interact. energy: -0.728 local terms energy: -270.994586 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 816 Temperature: 1.300000 Total energy: -696.700303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.700303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.150679 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.673 local terms energy: -264.758572 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -71.748 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 816 Temperature: 1.350000 Total energy: -689.859504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.859504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.778154 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.775 local terms energy: -254.618694 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 817 Temperature: 0.900000 Total energy: -1224.392465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.392465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.341002 (E_RNA) where: Base-Base interactions energy: -854.193 where: short stacking energy: -357.982 Base-Backbone interact. energy: -0.457 local terms energy: -370.691600 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -71.481 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -105.727 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 817 Temperature: 0.950000 Total energy: -1233.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.679329 (E_RNA) where: Base-Base interactions energy: -845.742 where: short stacking energy: -373.086 Base-Backbone interact. energy: -1.080 local terms energy: -386.856867 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -112.986 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 817 Temperature: 1.000000 Total energy: -1186.179399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.179399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.621940 (E_RNA) where: Base-Base interactions energy: -811.281 where: short stacking energy: -356.420 Base-Backbone interact. energy: -0.910 local terms energy: -374.430472 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -106.799 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 817 Temperature: 1.050000 Total energy: -1095.405981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.405981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.785744 (E_RNA) where: Base-Base interactions energy: -744.271 where: short stacking energy: -300.321 Base-Backbone interact. energy: -1.819 local terms energy: -349.696624 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -93.920 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 817 Temperature: 1.100000 Total energy: -1020.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.218570 (E_RNA) where: Base-Base interactions energy: -674.903 where: short stacking energy: -308.926 Base-Backbone interact. energy: 0.055 local terms energy: -346.371206 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 817 Temperature: 1.150000 Total energy: -952.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.902062 (E_RNA) where: Base-Base interactions energy: -650.254 where: short stacking energy: -278.494 Base-Backbone interact. energy: -0.087 local terms energy: -303.560251 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 817 Temperature: 1.200000 Total energy: -902.766125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.766125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.361429 (E_RNA) where: Base-Base interactions energy: -600.924 where: short stacking energy: -256.032 Base-Backbone interact. energy: -0.054 local terms energy: -302.383290 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 817 Temperature: 1.250000 Total energy: -783.998139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.998139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.493144 (E_RNA) where: Base-Base interactions energy: -504.963 where: short stacking energy: -218.997 Base-Backbone interact. energy: 0.776 local terms energy: -281.306281 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 817 Temperature: 1.300000 Total energy: -732.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.968178 (E_RNA) where: Base-Base interactions energy: -490.097 where: short stacking energy: -209.367 Base-Backbone interact. energy: -0.413 local terms energy: -242.458296 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 817 Temperature: 1.350000 Total energy: -665.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.446216 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -184.477 Base-Backbone interact. energy: -0.077 local terms energy: -245.743744 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 818 Temperature: 0.900000 Total energy: -1249.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.616872 (E_RNA) where: Base-Base interactions energy: -854.340 where: short stacking energy: -368.863 Base-Backbone interact. energy: -0.611 local terms energy: -395.666302 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -74.936 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -53.336 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 818 Temperature: 0.950000 Total energy: -1212.386899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.386899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.622119 (E_RNA) where: Base-Base interactions energy: -831.909 where: short stacking energy: -332.007 Base-Backbone interact. energy: -1.520 local terms energy: -379.192411 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -82.745 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 818 Temperature: 1.000000 Total energy: -1161.504780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.504780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.602369 (E_RNA) where: Base-Base interactions energy: -806.223 where: short stacking energy: -347.544 Base-Backbone interact. energy: 0.358 local terms energy: -355.736804 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 818 Temperature: 1.050000 Total energy: -1120.031196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.031196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.520075 (E_RNA) where: Base-Base interactions energy: -771.638 where: short stacking energy: -307.673 Base-Backbone interact. energy: 0.589 local terms energy: -349.471135 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 818 Temperature: 1.100000 Total energy: -1002.341762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.341762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.855086 (E_RNA) where: Base-Base interactions energy: -672.447 where: short stacking energy: -292.015 Base-Backbone interact. energy: -0.692 local terms energy: -329.715543 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 818 Temperature: 1.150000 Total energy: -994.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.933365 (E_RNA) where: Base-Base interactions energy: -665.331 where: short stacking energy: -289.597 Base-Backbone interact. energy: -1.164 local terms energy: -328.438386 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -94.678 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 818 Temperature: 1.200000 Total energy: -797.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.077496 (E_RNA) where: Base-Base interactions energy: -510.502 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.978 local terms energy: -289.597513 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -74.805 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 818 Temperature: 1.250000 Total energy: -886.333083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.333083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.352821 (E_RNA) where: Base-Base interactions energy: -584.155 where: short stacking energy: -264.324 Base-Backbone interact. energy: 0.169 local terms energy: -303.366100 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 818 Temperature: 1.300000 Total energy: -750.883979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.883979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.238034 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -227.244 Base-Backbone interact. energy: 3.961 local terms energy: -253.636595 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 818 Temperature: 1.350000 Total energy: -678.046758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.046758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.257881 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.922 local terms energy: -231.849932 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 819 Temperature: 0.900000 Total energy: -1257.652076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.652076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.376768 (E_RNA) where: Base-Base interactions energy: -861.394 where: short stacking energy: -375.498 Base-Backbone interact. energy: -2.291 local terms energy: -394.691238 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -80.675 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -120.233 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 819 Temperature: 0.950000 Total energy: -1197.824933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.129072 (E_RNA) where: Base-Base interactions energy: -838.421 where: short stacking energy: -343.769 Base-Backbone interact. energy: -1.957 local terms energy: -357.750743 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -105.690 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 819 Temperature: 1.000000 Total energy: -1171.397949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.397949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.979480 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -346.586 Base-Backbone interact. energy: -0.638 local terms energy: -364.048830 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -104.879 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 819 Temperature: 1.050000 Total energy: -1125.926214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.926214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.500007 (E_RNA) where: Base-Base interactions energy: -777.165 where: short stacking energy: -327.235 Base-Backbone interact. energy: 0.382 local terms energy: -349.716872 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 819 Temperature: 1.100000 Total energy: -1021.410613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.410613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.182801 (E_RNA) where: Base-Base interactions energy: -697.230 where: short stacking energy: -285.036 Base-Backbone interact. energy: -1.105 local terms energy: -323.847364 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 819 Temperature: 1.150000 Total energy: -984.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.901693 (E_RNA) where: Base-Base interactions energy: -653.179 where: short stacking energy: -280.578 Base-Backbone interact. energy: -2.086 local terms energy: -329.636505 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 819 Temperature: 1.200000 Total energy: -847.210563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.210563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.416497 (E_RNA) where: Base-Base interactions energy: -552.906 where: short stacking energy: -228.744 Base-Backbone interact. energy: -1.106 local terms energy: -293.403872 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -67.411 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 819 Temperature: 1.250000 Total energy: -895.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.236238 (E_RNA) where: Base-Base interactions energy: -589.826 where: short stacking energy: -249.611 Base-Backbone interact. energy: -1.165 local terms energy: -305.244862 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 819 Temperature: 1.300000 Total energy: -683.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.963589 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.908 local terms energy: -243.754717 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 819 Temperature: 1.350000 Total energy: -680.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.849860 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -184.067 Base-Backbone interact. energy: -1.865 local terms energy: -228.753364 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 820 Temperature: 0.900000 Total energy: -1251.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.180567 (E_RNA) where: Base-Base interactions energy: -847.284 where: short stacking energy: -368.641 Base-Backbone interact. energy: -0.836 local terms energy: -404.060030 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -81.105 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -114.716 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 820 Temperature: 0.950000 Total energy: -1186.542611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.542611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.503898 (E_RNA) where: Base-Base interactions energy: -815.491 where: short stacking energy: -340.777 Base-Backbone interact. energy: -0.558 local terms energy: -371.454172 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -77.021 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 820 Temperature: 1.000000 Total energy: -1181.638291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.638291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.954105 (E_RNA) where: Base-Base interactions energy: -813.417 where: short stacking energy: -354.416 Base-Backbone interact. energy: -0.307 local terms energy: -368.229552 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -109.093 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 820 Temperature: 1.050000 Total energy: -1111.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.902109 (E_RNA) where: Base-Base interactions energy: -768.901 where: short stacking energy: -328.776 Base-Backbone interact. energy: 0.870 local terms energy: -344.870992 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -100.693 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 820 Temperature: 1.100000 Total energy: -1005.467550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.467550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.923505 (E_RNA) where: Base-Base interactions energy: -673.422 where: short stacking energy: -273.788 Base-Backbone interact. energy: -3.448 local terms energy: -329.053336 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -86.089 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 820 Temperature: 1.150000 Total energy: -950.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.386905 (E_RNA) where: Base-Base interactions energy: -661.137 where: short stacking energy: -287.648 Base-Backbone interact. energy: 0.516 local terms energy: -291.766096 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 820 Temperature: 1.200000 Total energy: -877.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.926666 (E_RNA) where: Base-Base interactions energy: -583.499 where: short stacking energy: -260.526 Base-Backbone interact. energy: -0.418 local terms energy: -294.009648 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 820 Temperature: 1.250000 Total energy: -910.327387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.327387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.089119 (E_RNA) where: Base-Base interactions energy: -614.745 where: short stacking energy: -270.124 Base-Backbone interact. energy: -0.227 local terms energy: -296.117131 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 820 Temperature: 1.300000 Total energy: -702.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.694043 (E_RNA) where: Base-Base interactions energy: -454.741 where: short stacking energy: -188.457 Base-Backbone interact. energy: 0.158 local terms energy: -249.111078 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 820 Temperature: 1.350000 Total energy: -644.069142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.069142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.331001 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.604 local terms energy: -247.351300 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 821 Temperature: 0.900000 Total energy: -1262.517209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.517209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.889594 (E_RNA) where: Base-Base interactions energy: -879.686 where: short stacking energy: -380.243 Base-Backbone interact. energy: -1.239 local terms energy: -381.963858 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -82.745 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -114.247 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 821 Temperature: 0.950000 Total energy: -1201.986887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.986887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.115209 (E_RNA) where: Base-Base interactions energy: -834.826 where: short stacking energy: -349.844 Base-Backbone interact. energy: 1.092 local terms energy: -368.381092 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -101.843 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 821 Temperature: 1.000000 Total energy: -1173.503772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.503772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.174071 (E_RNA) where: Base-Base interactions energy: -783.760 where: short stacking energy: -329.745 Base-Backbone interact. energy: -2.140 local terms energy: -388.274107 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -76.025 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -109.821 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 821 Temperature: 1.050000 Total energy: -1120.811343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.811343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.073234 (E_RNA) where: Base-Base interactions energy: -769.903 where: short stacking energy: -324.344 Base-Backbone interact. energy: -0.737 local terms energy: -350.433551 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -73.286 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -104.580 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 821 Temperature: 1.100000 Total energy: -1014.964687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.964687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.200842 (E_RNA) where: Base-Base interactions energy: -677.000 where: short stacking energy: -279.569 Base-Backbone interact. energy: 0.275 local terms energy: -338.475031 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -77.654 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 821 Temperature: 1.150000 Total energy: -958.640975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.640975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.046813 (E_RNA) where: Base-Base interactions energy: -627.217 where: short stacking energy: -276.979 Base-Backbone interact. energy: -0.245 local terms energy: -331.584775 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 821 Temperature: 1.200000 Total energy: -860.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.717265 (E_RNA) where: Base-Base interactions energy: -584.045 where: short stacking energy: -261.692 Base-Backbone interact. energy: 5.443 local terms energy: -283.115723 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 821 Temperature: 1.250000 Total energy: -866.954242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.954242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.336749 (E_RNA) where: Base-Base interactions energy: -577.036 where: short stacking energy: -240.522 Base-Backbone interact. energy: 0.677 local terms energy: -291.978154 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 821 Temperature: 1.300000 Total energy: -750.541675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.541675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338092 (E_RNA) where: Base-Base interactions energy: -465.612 where: short stacking energy: -212.826 Base-Backbone interact. energy: 1.277 local terms energy: -287.003173 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 821 Temperature: 1.350000 Total energy: -655.283951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.283951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.629010 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -177.187 Base-Backbone interact. energy: -1.135 local terms energy: -249.033688 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 822 Temperature: 0.900000 Total energy: -1212.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.167207 (E_RNA) where: Base-Base interactions energy: -851.567 where: short stacking energy: -344.107 Base-Backbone interact. energy: -1.852 local terms energy: -359.748593 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 822 Temperature: 0.950000 Total energy: -1226.158725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.158725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.887015 (E_RNA) where: Base-Base interactions energy: -851.152 where: short stacking energy: -354.645 Base-Backbone interact. energy: 4.133 local terms energy: -379.868794 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -83.524 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -115.707 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 822 Temperature: 1.000000 Total energy: -1187.299287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.299287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.880259 (E_RNA) where: Base-Base interactions energy: -809.776 where: short stacking energy: -348.151 Base-Backbone interact. energy: 1.418 local terms energy: -379.522426 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -108.912 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 822 Temperature: 1.050000 Total energy: -1108.446961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.446961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.660309 (E_RNA) where: Base-Base interactions energy: -746.473 where: short stacking energy: -307.355 Base-Backbone interact. energy: -0.351 local terms energy: -362.835583 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -102.246 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 822 Temperature: 1.100000 Total energy: -976.512271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.512271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.335450 (E_RNA) where: Base-Base interactions energy: -649.416 where: short stacking energy: -289.665 Base-Backbone interact. energy: 0.624 local terms energy: -328.543904 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 822 Temperature: 1.150000 Total energy: -979.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.158354 (E_RNA) where: Base-Base interactions energy: -655.965 where: short stacking energy: -291.447 Base-Backbone interact. energy: 0.062 local terms energy: -324.255885 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 822 Temperature: 1.200000 Total energy: -870.199034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.199034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.464576 (E_RNA) where: Base-Base interactions energy: -592.712 where: short stacking energy: -250.163 Base-Backbone interact. energy: -0.309 local terms energy: -277.444301 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 822 Temperature: 1.250000 Total energy: -889.611357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.611357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.304161 (E_RNA) where: Base-Base interactions energy: -613.888 where: short stacking energy: -273.455 Base-Backbone interact. energy: 2.073 local terms energy: -279.489368 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 822 Temperature: 1.300000 Total energy: -706.437958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.437958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160545 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -212.177 Base-Backbone interact. energy: -0.808 local terms energy: -263.434005 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 822 Temperature: 1.350000 Total energy: -674.207238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.207238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.991082 (E_RNA) where: Base-Base interactions energy: -455.626 where: short stacking energy: -188.894 Base-Backbone interact. energy: 1.251 local terms energy: -220.616486 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 823 Temperature: 0.900000 Total energy: -1205.094080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.094080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.471807 (E_RNA) where: Base-Base interactions energy: -834.985 where: short stacking energy: -347.094 Base-Backbone interact. energy: -0.985 local terms energy: -369.501778 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -105.368 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 823 Temperature: 0.950000 Total energy: -1202.134998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.134998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.445010 (E_RNA) where: Base-Base interactions energy: -843.646 where: short stacking energy: -356.499 Base-Backbone interact. energy: -0.354 local terms energy: -358.445159 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -110.831 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 823 Temperature: 1.000000 Total energy: -1189.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.170767 (E_RNA) where: Base-Base interactions energy: -816.721 where: short stacking energy: -345.334 Base-Backbone interact. energy: -2.089 local terms energy: -371.361077 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -72.817 flat angles C4'-P-C4' energy: -79.676 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -108.209 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 823 Temperature: 1.050000 Total energy: -1133.763880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.763880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.344838 (E_RNA) where: Base-Base interactions energy: -778.744 where: short stacking energy: -340.235 Base-Backbone interact. energy: 0.149 local terms energy: -355.750016 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -99.925 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 823 Temperature: 1.100000 Total energy: -1007.118484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.118484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.767648 (E_RNA) where: Base-Base interactions energy: -664.569 where: short stacking energy: -308.097 Base-Backbone interact. energy: -0.408 local terms energy: -342.791252 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -92.053 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 823 Temperature: 1.150000 Total energy: -977.128701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.128701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.554233 (E_RNA) where: Base-Base interactions energy: -670.424 where: short stacking energy: -291.375 Base-Backbone interact. energy: 1.399 local terms energy: -308.529217 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -80.380 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 823 Temperature: 1.200000 Total energy: -846.184074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.184074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.514665 (E_RNA) where: Base-Base interactions energy: -544.233 where: short stacking energy: -258.477 Base-Backbone interact. energy: 1.076 local terms energy: -305.357765 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -73.934 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 823 Temperature: 1.250000 Total energy: -891.669602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.669602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.376258 (E_RNA) where: Base-Base interactions energy: -603.137 where: short stacking energy: -263.879 Base-Backbone interact. energy: -2.719 local terms energy: -286.520550 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 823 Temperature: 1.300000 Total energy: -696.095370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.095370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.646427 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -199.743 Base-Backbone interact. energy: -1.054 local terms energy: -260.394516 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 823 Temperature: 1.350000 Total energy: -682.132160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.132160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.250371 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -184.652 Base-Backbone interact. energy: -0.553 local terms energy: -251.750782 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 824 Temperature: 0.900000 Total energy: -1241.852182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.852182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.402047 (E_RNA) where: Base-Base interactions energy: -847.222 where: short stacking energy: -363.624 Base-Backbone interact. energy: -0.244 local terms energy: -394.936498 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -76.277 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -110.243 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 824 Temperature: 0.950000 Total energy: -1169.662456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.662456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.194651 (E_RNA) where: Base-Base interactions energy: -807.376 where: short stacking energy: -343.655 Base-Backbone interact. energy: -0.400 local terms energy: -362.418735 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -104.846 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 824 Temperature: 1.000000 Total energy: -1212.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.912519 (E_RNA) where: Base-Base interactions energy: -844.945 where: short stacking energy: -342.133 Base-Backbone interact. energy: -0.947 local terms energy: -367.020492 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -109.974 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 824 Temperature: 1.050000 Total energy: -1134.135276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.135276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.756228 (E_RNA) where: Base-Base interactions energy: -774.726 where: short stacking energy: -319.029 Base-Backbone interact. energy: -0.584 local terms energy: -359.446719 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -97.713 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 824 Temperature: 1.100000 Total energy: -972.610567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.610567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.131871 (E_RNA) where: Base-Base interactions energy: -655.484 where: short stacking energy: -305.763 Base-Backbone interact. energy: 1.182 local terms energy: -318.830091 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 824 Temperature: 1.150000 Total energy: -955.617638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.617638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.496128 (E_RNA) where: Base-Base interactions energy: -640.647 where: short stacking energy: -270.725 Base-Backbone interact. energy: -2.396 local terms energy: -314.452824 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -82.732 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 824 Temperature: 1.200000 Total energy: -945.212948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.212948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.192428 (E_RNA) where: Base-Base interactions energy: -639.584 where: short stacking energy: -285.094 Base-Backbone interact. energy: 0.909 local terms energy: -309.517076 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 824 Temperature: 1.250000 Total energy: -824.147775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.147775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.889779 (E_RNA) where: Base-Base interactions energy: -560.022 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.950 local terms energy: -263.918405 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 824 Temperature: 1.300000 Total energy: -682.751925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.751925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890373 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -188.244 Base-Backbone interact. energy: -0.903 local terms energy: -253.030593 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 824 Temperature: 1.350000 Total energy: -674.074893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.074893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.848799 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -189.718 Base-Backbone interact. energy: 0.362 local terms energy: -235.232571 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 825 Temperature: 0.900000 Total energy: -1234.672531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.672531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.226965 (E_RNA) where: Base-Base interactions energy: -841.797 where: short stacking energy: -367.886 Base-Backbone interact. energy: -2.052 local terms energy: -391.378586 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -118.214 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 825 Temperature: 0.950000 Total energy: -1219.076745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.076745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.586750 (E_RNA) where: Base-Base interactions energy: -825.013 where: short stacking energy: -361.016 Base-Backbone interact. energy: 0.093 local terms energy: -394.666493 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -105.671 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 825 Temperature: 1.000000 Total energy: -1149.724748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.724748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.362691 (E_RNA) where: Base-Base interactions energy: -781.487 where: short stacking energy: -347.744 Base-Backbone interact. energy: -0.831 local terms energy: -368.045480 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -70.405 flat angles C4'-P-C4' energy: -80.097 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -99.459 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 825 Temperature: 1.050000 Total energy: -1119.498112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.498112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.874197 (E_RNA) where: Base-Base interactions energy: -774.249 where: short stacking energy: -321.707 Base-Backbone interact. energy: -0.391 local terms energy: -345.234011 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -50.250 tors. eta vs tors. theta energy: -100.660 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 825 Temperature: 1.100000 Total energy: -988.696133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.696133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.378993 (E_RNA) where: Base-Base interactions energy: -667.867 where: short stacking energy: -318.442 Base-Backbone interact. energy: -0.555 local terms energy: -320.957041 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 825 Temperature: 1.150000 Total energy: -965.753166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.753166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.262505 (E_RNA) where: Base-Base interactions energy: -635.015 where: short stacking energy: -277.459 Base-Backbone interact. energy: -0.947 local terms energy: -330.300496 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -87.099 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 825 Temperature: 1.200000 Total energy: -956.468857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.468857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.536802 (E_RNA) where: Base-Base interactions energy: -654.955 where: short stacking energy: -299.500 Base-Backbone interact. energy: 1.824 local terms energy: -305.404997 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 825 Temperature: 1.250000 Total energy: -838.234343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.234343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.616769 (E_RNA) where: Base-Base interactions energy: -560.781 where: short stacking energy: -233.228 Base-Backbone interact. energy: 0.701 local terms energy: -278.537235 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 825 Temperature: 1.300000 Total energy: -689.034518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.034518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.944483 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -196.452 Base-Backbone interact. energy: -0.400 local terms energy: -248.240452 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 825 Temperature: 1.350000 Total energy: -676.975951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.975951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.998283 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -196.468 Base-Backbone interact. energy: -0.205 local terms energy: -240.130711 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 826 Temperature: 0.900000 Total energy: -1237.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.252764 (E_RNA) where: Base-Base interactions energy: -852.770 where: short stacking energy: -369.812 Base-Backbone interact. energy: -0.642 local terms energy: -385.840308 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -120.700 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 826 Temperature: 0.950000 Total energy: -1216.034421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.034421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.980806 (E_RNA) where: Base-Base interactions energy: -825.267 where: short stacking energy: -351.826 Base-Backbone interact. energy: -1.100 local terms energy: -390.613270 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -115.862 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 826 Temperature: 1.000000 Total energy: -1131.742492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.742492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.393994 (E_RNA) where: Base-Base interactions energy: -764.175 where: short stacking energy: -346.809 Base-Backbone interact. energy: -0.960 local terms energy: -368.259016 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -76.568 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 826 Temperature: 1.050000 Total energy: -1108.688383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.688383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.220511 (E_RNA) where: Base-Base interactions energy: -756.268 where: short stacking energy: -324.790 Base-Backbone interact. energy: 0.384 local terms energy: -353.335966 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -95.553 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 826 Temperature: 1.100000 Total energy: -976.886199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.886199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.547178 (E_RNA) where: Base-Base interactions energy: -649.507 where: short stacking energy: -304.269 Base-Backbone interact. energy: -1.427 local terms energy: -327.612766 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -87.436 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 826 Temperature: 1.150000 Total energy: -957.078301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.078301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.020669 (E_RNA) where: Base-Base interactions energy: -642.997 where: short stacking energy: -279.849 Base-Backbone interact. energy: 0.346 local terms energy: -315.369885 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 826 Temperature: 1.200000 Total energy: -974.875622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.875622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.865013 (E_RNA) where: Base-Base interactions energy: -665.658 where: short stacking energy: -282.862 Base-Backbone interact. energy: 2.722 local terms energy: -312.928268 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 826 Temperature: 1.250000 Total energy: -869.471621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.790391 (E_RNA) where: Base-Base interactions energy: -576.563 where: short stacking energy: -264.104 Base-Backbone interact. energy: 1.015 local terms energy: -295.242511 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -77.359 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 826 Temperature: 1.300000 Total energy: -755.922240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.922240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.843672 (E_RNA) where: Base-Base interactions energy: -500.993 where: short stacking energy: -217.316 Base-Backbone interact. energy: 1.847 local terms energy: -257.697631 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 826 Temperature: 1.350000 Total energy: -686.914128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.914128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.125791 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -186.626 Base-Backbone interact. energy: -2.406 local terms energy: -240.862482 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 827 Temperature: 0.900000 Total energy: -1242.715218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.715218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.238205 (E_RNA) where: Base-Base interactions energy: -849.328 where: short stacking energy: -375.039 Base-Backbone interact. energy: -0.786 local terms energy: -393.123657 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -117.000 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 827 Temperature: 0.950000 Total energy: -1134.000501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.000501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.311529 (E_RNA) where: Base-Base interactions energy: -788.069 where: short stacking energy: -335.580 Base-Backbone interact. energy: -0.724 local terms energy: -345.519106 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -105.177 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 827 Temperature: 1.000000 Total energy: -1184.066324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.066324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.800737 (E_RNA) where: Base-Base interactions energy: -810.897 where: short stacking energy: -338.767 Base-Backbone interact. energy: 0.934 local terms energy: -374.837492 where: bonds (distance) C4'-P energy: -62.417 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -57.722 tors. eta vs tors. theta energy: -112.272 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 827 Temperature: 1.050000 Total energy: -1148.223109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.223109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.499547 (E_RNA) where: Base-Base interactions energy: -774.575 where: short stacking energy: -322.062 Base-Backbone interact. energy: -1.486 local terms energy: -372.438588 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -105.176 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 827 Temperature: 1.100000 Total energy: -1011.388820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.388820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.049591 (E_RNA) where: Base-Base interactions energy: -671.875 where: short stacking energy: -312.431 Base-Backbone interact. energy: 1.340 local terms energy: -341.514245 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 827 Temperature: 1.150000 Total energy: -980.441512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.441512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.635722 (E_RNA) where: Base-Base interactions energy: -658.766 where: short stacking energy: -282.617 Base-Backbone interact. energy: -0.238 local terms energy: -321.631586 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -92.364 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 827 Temperature: 1.200000 Total energy: -924.264735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.264735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.106241 (E_RNA) where: Base-Base interactions energy: -652.624 where: short stacking energy: -279.759 Base-Backbone interact. energy: -0.921 local terms energy: -271.560822 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 827 Temperature: 1.250000 Total energy: -883.057053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.057053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.124813 (E_RNA) where: Base-Base interactions energy: -593.475 where: short stacking energy: -249.759 Base-Backbone interact. energy: 0.212 local terms energy: -290.861118 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 827 Temperature: 1.300000 Total energy: -772.601984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.601984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.235390 (E_RNA) where: Base-Base interactions energy: -505.986 where: short stacking energy: -217.921 Base-Backbone interact. energy: -1.094 local terms energy: -269.155196 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 827 Temperature: 1.350000 Total energy: -682.867611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.867611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.763130 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -188.633 Base-Backbone interact. energy: 0.218 local terms energy: -255.974863 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 828 Temperature: 0.900000 Total energy: -1178.723474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.723474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.957833 (E_RNA) where: Base-Base interactions energy: -799.912 where: short stacking energy: -337.528 Base-Backbone interact. energy: -0.859 local terms energy: -378.187185 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -108.441 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 828 Temperature: 0.950000 Total energy: -1233.610431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.610431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.855805 (E_RNA) where: Base-Base interactions energy: -850.659 where: short stacking energy: -357.421 Base-Backbone interact. energy: -1.091 local terms energy: -382.105889 where: bonds (distance) C4'-P energy: -70.560 bonds (distance) P-C4' energy: -82.784 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -115.290 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 828 Temperature: 1.000000 Total energy: -1157.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.526296 (E_RNA) where: Base-Base interactions energy: -795.489 where: short stacking energy: -332.741 Base-Backbone interact. energy: -0.608 local terms energy: -362.429261 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -106.512 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 828 Temperature: 1.050000 Total energy: -1134.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.480546 (E_RNA) where: Base-Base interactions energy: -783.865 where: short stacking energy: -332.456 Base-Backbone interact. energy: -0.722 local terms energy: -349.894197 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 828 Temperature: 1.100000 Total energy: -1027.485936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.485936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.199818 (E_RNA) where: Base-Base interactions energy: -700.926 where: short stacking energy: -311.663 Base-Backbone interact. energy: 0.839 local terms energy: -328.112471 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -96.172 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 828 Temperature: 1.150000 Total energy: -990.385790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.385790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.425226 (E_RNA) where: Base-Base interactions energy: -679.015 where: short stacking energy: -274.984 Base-Backbone interact. energy: 0.387 local terms energy: -312.798059 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -90.108 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 828 Temperature: 1.200000 Total energy: -925.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.375585 (E_RNA) where: Base-Base interactions energy: -651.664 where: short stacking energy: -288.229 Base-Backbone interact. energy: 4.299 local terms energy: -280.009668 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 828 Temperature: 1.250000 Total energy: -871.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.124507 (E_RNA) where: Base-Base interactions energy: -588.328 where: short stacking energy: -238.628 Base-Backbone interact. energy: 0.611 local terms energy: -285.408401 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -71.200 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 828 Temperature: 1.300000 Total energy: -688.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.109248 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -187.660 Base-Backbone interact. energy: -0.462 local terms energy: -246.581777 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 828 Temperature: 1.350000 Total energy: -756.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.679173 (E_RNA) where: Base-Base interactions energy: -501.778 where: short stacking energy: -204.848 Base-Backbone interact. energy: 1.038 local terms energy: -257.939302 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 829 Temperature: 0.900000 Total energy: -1205.894223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.894223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.564773 (E_RNA) where: Base-Base interactions energy: -824.005 where: short stacking energy: -348.620 Base-Backbone interact. energy: 0.359 local terms energy: -382.918769 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -79.270 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -103.064 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 829 Temperature: 0.950000 Total energy: -1185.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.512166 (E_RNA) where: Base-Base interactions energy: -807.114 where: short stacking energy: -327.801 Base-Backbone interact. energy: -1.805 local terms energy: -376.593228 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -103.890 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 829 Temperature: 1.000000 Total energy: -1205.655766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.655766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.484243 (E_RNA) where: Base-Base interactions energy: -827.946 where: short stacking energy: -353.143 Base-Backbone interact. energy: -0.414 local terms energy: -378.124259 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -82.750 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -106.796 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 829 Temperature: 1.050000 Total energy: -1101.601078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.601078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.042294 (E_RNA) where: Base-Base interactions energy: -739.959 where: short stacking energy: -325.588 Base-Backbone interact. energy: 0.120 local terms energy: -363.203062 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -101.957 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 829 Temperature: 1.100000 Total energy: -1002.982717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.982717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.536832 (E_RNA) where: Base-Base interactions energy: -673.881 where: short stacking energy: -300.236 Base-Backbone interact. energy: -1.044 local terms energy: -328.611250 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -87.926 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 829 Temperature: 1.150000 Total energy: -1025.616725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.616725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.161000 (E_RNA) where: Base-Base interactions energy: -707.716 where: short stacking energy: -318.849 Base-Backbone interact. energy: -0.946 local terms energy: -317.498815 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -91.676 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 829 Temperature: 1.200000 Total energy: -923.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.834478 (E_RNA) where: Base-Base interactions energy: -618.345 where: short stacking energy: -269.234 Base-Backbone interact. energy: 1.178 local terms energy: -308.668150 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 829 Temperature: 1.250000 Total energy: -873.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.698188 (E_RNA) where: Base-Base interactions energy: -593.885 where: short stacking energy: -244.526 Base-Backbone interact. energy: 4.534 local terms energy: -285.347259 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 829 Temperature: 1.300000 Total energy: -692.016744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.016744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.654163 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -195.679 Base-Backbone interact. energy: -0.605 local terms energy: -264.814699 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -70.783 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 829 Temperature: 1.350000 Total energy: -687.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.601567 (E_RNA) where: Base-Base interactions energy: -452.418 where: short stacking energy: -195.595 Base-Backbone interact. energy: -1.015 local terms energy: -237.168512 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 830 Temperature: 0.900000 Total energy: -1221.800539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.800539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.116993 (E_RNA) where: Base-Base interactions energy: -836.511 where: short stacking energy: -350.798 Base-Backbone interact. energy: -0.541 local terms energy: -385.064760 where: bonds (distance) C4'-P energy: -71.201 bonds (distance) P-C4' energy: -76.983 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -109.024 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 830 Temperature: 0.950000 Total energy: -1206.659747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.659747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.257025 (E_RNA) where: Base-Base interactions energy: -837.708 where: short stacking energy: -360.820 Base-Backbone interact. energy: -0.855 local terms energy: -368.694512 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 830 Temperature: 1.000000 Total energy: -1183.409691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.409691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.787430 (E_RNA) where: Base-Base interactions energy: -804.290 where: short stacking energy: -348.136 Base-Backbone interact. energy: -0.209 local terms energy: -379.288007 where: bonds (distance) C4'-P energy: -71.310 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -114.477 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 830 Temperature: 1.050000 Total energy: -1104.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.487874 (E_RNA) where: Base-Base interactions energy: -741.134 where: short stacking energy: -319.256 Base-Backbone interact. energy: 0.584 local terms energy: -364.938245 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -74.936 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -100.933 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 830 Temperature: 1.100000 Total energy: -997.877197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.877197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.932245 (E_RNA) where: Base-Base interactions energy: -675.637 where: short stacking energy: -308.477 Base-Backbone interact. energy: -0.691 local terms energy: -322.604434 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 830 Temperature: 1.150000 Total energy: -965.798352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.798352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.300740 (E_RNA) where: Base-Base interactions energy: -645.755 where: short stacking energy: -282.423 Base-Backbone interact. energy: -1.130 local terms energy: -319.415681 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -87.499 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 830 Temperature: 1.200000 Total energy: -867.712109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.712109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.214556 (E_RNA) where: Base-Base interactions energy: -592.806 where: short stacking energy: -251.090 Base-Backbone interact. energy: 3.706 local terms energy: -279.114654 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 830 Temperature: 1.250000 Total energy: -895.555485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.555485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.671884 (E_RNA) where: Base-Base interactions energy: -611.308 where: short stacking energy: -267.161 Base-Backbone interact. energy: -0.145 local terms energy: -285.218573 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -78.689 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 830 Temperature: 1.300000 Total energy: -745.330868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.330868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.529775 (E_RNA) where: Base-Base interactions energy: -482.713 where: short stacking energy: -206.068 Base-Backbone interact. energy: -0.023 local terms energy: -263.794126 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 830 Temperature: 1.350000 Total energy: -667.558403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.462282 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -183.515 Base-Backbone interact. energy: -2.035 local terms energy: -241.219945 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 831 Temperature: 0.900000 Total energy: -1216.615127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.615127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.043474 (E_RNA) where: Base-Base interactions energy: -843.594 where: short stacking energy: -346.468 Base-Backbone interact. energy: -1.025 local terms energy: -372.424414 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -104.267 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 831 Temperature: 0.950000 Total energy: -1220.639418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.639418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.152328 (E_RNA) where: Base-Base interactions energy: -836.343 where: short stacking energy: -357.996 Base-Backbone interact. energy: 0.320 local terms energy: -385.129721 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -54.862 tors. eta vs tors. theta energy: -115.959 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 831 Temperature: 1.000000 Total energy: -1183.785321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.785321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.172541 (E_RNA) where: Base-Base interactions energy: -811.899 where: short stacking energy: -355.385 Base-Backbone interact. energy: -0.905 local terms energy: -371.368654 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -107.706 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 831 Temperature: 1.050000 Total energy: -1099.198189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.198189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.310374 (E_RNA) where: Base-Base interactions energy: -730.854 where: short stacking energy: -326.206 Base-Backbone interact. energy: 1.888 local terms energy: -370.344317 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -102.181 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 831 Temperature: 1.100000 Total energy: -996.156378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.156378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.521867 (E_RNA) where: Base-Base interactions energy: -663.964 where: short stacking energy: -297.530 Base-Backbone interact. energy: -0.827 local terms energy: -331.730677 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 831 Temperature: 1.150000 Total energy: -994.673823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.673823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.464987 (E_RNA) where: Base-Base interactions energy: -660.157 where: short stacking energy: -278.186 Base-Backbone interact. energy: -0.820 local terms energy: -334.487250 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 831 Temperature: 1.200000 Total energy: -859.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.990488 (E_RNA) where: Base-Base interactions energy: -576.566 where: short stacking energy: -244.610 Base-Backbone interact. energy: -0.412 local terms energy: -283.012056 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 831 Temperature: 1.250000 Total energy: -910.176850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.176850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.551194 (E_RNA) where: Base-Base interactions energy: -608.889 where: short stacking energy: -256.171 Base-Backbone interact. energy: -1.007 local terms energy: -300.655489 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 831 Temperature: 1.300000 Total energy: -707.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.453726 (E_RNA) where: Base-Base interactions energy: -443.195 where: short stacking energy: -195.522 Base-Backbone interact. energy: 0.028 local terms energy: -266.286591 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 831 Temperature: 1.350000 Total energy: -681.615809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.615809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.038486 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -183.784 Base-Backbone interact. energy: 0.563 local terms energy: -250.003889 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 832 Temperature: 0.900000 Total energy: -1233.448059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.448059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.037317 (E_RNA) where: Base-Base interactions energy: -837.881 where: short stacking energy: -368.855 Base-Backbone interact. energy: -0.577 local terms energy: -395.579071 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -81.911 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -113.696 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 832 Temperature: 0.950000 Total energy: -1182.603388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.603388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.753709 (E_RNA) where: Base-Base interactions energy: -816.126 where: short stacking energy: -345.573 Base-Backbone interact. energy: -2.146 local terms energy: -364.481450 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -107.676 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 832 Temperature: 1.000000 Total energy: -1128.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.704774 (E_RNA) where: Base-Base interactions energy: -767.944 where: short stacking energy: -336.071 Base-Backbone interact. energy: -1.995 local terms energy: -358.765873 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -102.288 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 832 Temperature: 1.050000 Total energy: -1198.144924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.144924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.703095 (E_RNA) where: Base-Base interactions energy: -827.042 where: short stacking energy: -345.348 Base-Backbone interact. energy: -1.664 local terms energy: -369.997026 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -78.917 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -111.199 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 832 Temperature: 1.100000 Total energy: -982.629524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.629524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.585885 (E_RNA) where: Base-Base interactions energy: -645.177 where: short stacking energy: -282.841 Base-Backbone interact. energy: -1.648 local terms energy: -337.760381 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -91.393 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 832 Temperature: 1.150000 Total energy: -949.341179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.341179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.786241 (E_RNA) where: Base-Base interactions energy: -639.549 where: short stacking energy: -275.200 Base-Backbone interact. energy: -0.901 local terms energy: -309.336249 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 832 Temperature: 1.200000 Total energy: -887.752257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.752257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.229680 (E_RNA) where: Base-Base interactions energy: -587.281 where: short stacking energy: -260.032 Base-Backbone interact. energy: 0.119 local terms energy: -302.067975 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 832 Temperature: 1.250000 Total energy: -875.142161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.142161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.966003 (E_RNA) where: Base-Base interactions energy: -599.468 where: short stacking energy: -266.960 Base-Backbone interact. energy: -0.053 local terms energy: -276.444336 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 832 Temperature: 1.300000 Total energy: -695.782049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.782049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.550804 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -209.090 Base-Backbone interact. energy: -0.765 local terms energy: -250.238453 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 832 Temperature: 1.350000 Total energy: -667.796022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.796022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.685173 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -176.597 Base-Backbone interact. energy: 2.544 local terms energy: -252.137062 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 833 Temperature: 0.900000 Total energy: -1236.331821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.331821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.191820 (E_RNA) where: Base-Base interactions energy: -832.327 where: short stacking energy: -363.102 Base-Backbone interact. energy: -2.093 local terms energy: -402.771437 where: bonds (distance) C4'-P energy: -80.663 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -113.786 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 833 Temperature: 0.950000 Total energy: -1178.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.247127 (E_RNA) where: Base-Base interactions energy: -820.664 where: short stacking energy: -347.051 Base-Backbone interact. energy: 2.613 local terms energy: -361.196421 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -101.374 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 833 Temperature: 1.000000 Total energy: -1143.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.447361 (E_RNA) where: Base-Base interactions energy: -764.687 where: short stacking energy: -336.031 Base-Backbone interact. energy: -1.914 local terms energy: -377.845761 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -82.790 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -102.588 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 833 Temperature: 1.050000 Total energy: -1156.776950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.776950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.721915 (E_RNA) where: Base-Base interactions energy: -798.311 where: short stacking energy: -328.399 Base-Backbone interact. energy: 0.367 local terms energy: -359.777424 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -106.774 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 833 Temperature: 1.100000 Total energy: -1027.137532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.137532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.869049 (E_RNA) where: Base-Base interactions energy: -688.696 where: short stacking energy: -303.263 Base-Backbone interact. energy: 1.802 local terms energy: -340.975621 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -65.389 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 833 Temperature: 1.150000 Total energy: -956.782554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.782554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.661893 (E_RNA) where: Base-Base interactions energy: -652.267 where: short stacking energy: -281.743 Base-Backbone interact. energy: 1.082 local terms energy: -306.476948 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 833 Temperature: 1.200000 Total energy: -875.137686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.137686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.064430 (E_RNA) where: Base-Base interactions energy: -600.295 where: short stacking energy: -253.985 Base-Backbone interact. energy: 1.511 local terms energy: -277.280811 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 833 Temperature: 1.250000 Total energy: -875.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.210600 (E_RNA) where: Base-Base interactions energy: -580.522 where: short stacking energy: -246.864 Base-Backbone interact. energy: -0.200 local terms energy: -295.488792 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 833 Temperature: 1.300000 Total energy: -714.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395136 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -208.649 Base-Backbone interact. energy: -0.659 local terms energy: -264.526365 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 833 Temperature: 1.350000 Total energy: -680.051661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.051661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680529 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -183.642 Base-Backbone interact. energy: -2.549 local terms energy: -239.858457 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 834 Temperature: 0.900000 Total energy: -1225.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.942732 (E_RNA) where: Base-Base interactions energy: -842.905 where: short stacking energy: -361.647 Base-Backbone interact. energy: -1.013 local terms energy: -382.025030 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 834 Temperature: 0.950000 Total energy: -1155.742456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.742456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.591765 (E_RNA) where: Base-Base interactions energy: -791.538 where: short stacking energy: -339.005 Base-Backbone interact. energy: 4.059 local terms energy: -369.112568 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 834 Temperature: 1.000000 Total energy: -1190.275710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.275710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.091557 (E_RNA) where: Base-Base interactions energy: -826.000 where: short stacking energy: -335.284 Base-Backbone interact. energy: -0.418 local terms energy: -364.673323 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -108.740 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 834 Temperature: 1.050000 Total energy: -1124.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.329158 (E_RNA) where: Base-Base interactions energy: -769.224 where: short stacking energy: -325.651 Base-Backbone interact. energy: -1.181 local terms energy: -354.924464 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -104.435 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 834 Temperature: 1.100000 Total energy: -1059.921080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.921080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.562964 (E_RNA) where: Base-Base interactions energy: -713.837 where: short stacking energy: -317.561 Base-Backbone interact. energy: -2.028 local terms energy: -344.697972 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 834 Temperature: 1.150000 Total energy: -959.560576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.682357 (E_RNA) where: Base-Base interactions energy: -629.644 where: short stacking energy: -258.138 Base-Backbone interact. energy: 0.356 local terms energy: -331.394829 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -71.062 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 834 Temperature: 1.200000 Total energy: -868.991456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.991456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.374937 (E_RNA) where: Base-Base interactions energy: -565.835 where: short stacking energy: -243.726 Base-Backbone interact. energy: 2.343 local terms energy: -307.882128 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 834 Temperature: 1.250000 Total energy: -813.272756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.272756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.250282 (E_RNA) where: Base-Base interactions energy: -529.631 where: short stacking energy: -223.513 Base-Backbone interact. energy: -0.703 local terms energy: -283.916518 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 834 Temperature: 1.300000 Total energy: -716.326220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.326220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.797943 (E_RNA) where: Base-Base interactions energy: -450.804 where: short stacking energy: -218.033 Base-Backbone interact. energy: 0.670 local terms energy: -267.663632 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 834 Temperature: 1.350000 Total energy: -658.184464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.184464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.524843 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -187.242 Base-Backbone interact. energy: 0.004 local terms energy: -246.132928 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 835 Temperature: 0.900000 Total energy: -1234.507582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.507582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.650981 (E_RNA) where: Base-Base interactions energy: -857.912 where: short stacking energy: -369.625 Base-Backbone interact. energy: -0.863 local terms energy: -375.875979 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -114.153 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 835 Temperature: 0.950000 Total energy: -1220.961491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.961491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.373312 (E_RNA) where: Base-Base interactions energy: -845.741 where: short stacking energy: -364.748 Base-Backbone interact. energy: -0.425 local terms energy: -376.207243 where: bonds (distance) C4'-P energy: -73.601 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -117.093 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 835 Temperature: 1.000000 Total energy: -1140.272313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.272313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.632885 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -346.148 Base-Backbone interact. energy: 0.046 local terms energy: -354.078879 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 835 Temperature: 1.050000 Total energy: -1141.401580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.401580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.337414 (E_RNA) where: Base-Base interactions energy: -778.165 where: short stacking energy: -324.398 Base-Backbone interact. energy: -1.721 local terms energy: -362.451630 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -101.808 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 835 Temperature: 1.100000 Total energy: -1020.896812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.896812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.394658 (E_RNA) where: Base-Base interactions energy: -693.367 where: short stacking energy: -289.829 Base-Backbone interact. energy: 0.699 local terms energy: -328.726620 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 835 Temperature: 1.150000 Total energy: -859.464866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.464866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.351450 (E_RNA) where: Base-Base interactions energy: -566.461 where: short stacking energy: -243.019 Base-Backbone interact. energy: 0.121 local terms energy: -294.011524 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -72.441 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 835 Temperature: 1.200000 Total energy: -906.571399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.571399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.593639 (E_RNA) where: Base-Base interactions energy: -604.827 where: short stacking energy: -261.022 Base-Backbone interact. energy: -1.404 local terms energy: -301.362827 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 835 Temperature: 1.250000 Total energy: -806.410652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.410652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.107304 (E_RNA) where: Base-Base interactions energy: -527.068 where: short stacking energy: -226.116 Base-Backbone interact. energy: 5.529 local terms energy: -285.568251 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -71.389 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 835 Temperature: 1.300000 Total energy: -681.555101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.503748 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -186.893 Base-Backbone interact. energy: -1.079 local terms energy: -263.842239 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 835 Temperature: 1.350000 Total energy: -683.652081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.652081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.424610 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.659 local terms energy: -258.130742 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 836 Temperature: 0.900000 Total energy: -1228.992873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.239338 (E_RNA) where: Base-Base interactions energy: -835.262 where: short stacking energy: -362.435 Base-Backbone interact. energy: -1.185 local terms energy: -392.792354 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -114.519 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 836 Temperature: 0.950000 Total energy: -1231.169033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.006140 (E_RNA) where: Base-Base interactions energy: -843.244 where: short stacking energy: -369.249 Base-Backbone interact. energy: -2.002 local terms energy: -386.759281 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 836 Temperature: 1.000000 Total energy: -1155.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.031905 (E_RNA) where: Base-Base interactions energy: -800.703 where: short stacking energy: -346.225 Base-Backbone interact. energy: -0.506 local terms energy: -354.823361 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -101.573 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 836 Temperature: 1.050000 Total energy: -1146.337633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.337633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.913208 (E_RNA) where: Base-Base interactions energy: -799.362 where: short stacking energy: -333.246 Base-Backbone interact. energy: -0.775 local terms energy: -347.775827 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -75.501 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -104.098 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 836 Temperature: 1.100000 Total energy: -963.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.143657 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -274.631 Base-Backbone interact. energy: -0.987 local terms energy: -318.158785 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 836 Temperature: 1.150000 Total energy: -876.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.213124 (E_RNA) where: Base-Base interactions energy: -579.004 where: short stacking energy: -246.420 Base-Backbone interact. energy: -0.345 local terms energy: -297.864493 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 836 Temperature: 1.200000 Total energy: -925.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.105279 (E_RNA) where: Base-Base interactions energy: -619.359 where: short stacking energy: -266.753 Base-Backbone interact. energy: -1.382 local terms energy: -305.364560 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 836 Temperature: 1.250000 Total energy: -826.098350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.098350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.983226 (E_RNA) where: Base-Base interactions energy: -552.397 where: short stacking energy: -247.105 Base-Backbone interact. energy: -1.239 local terms energy: -273.347553 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 836 Temperature: 1.300000 Total energy: -699.364702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.364702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.888782 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -198.346 Base-Backbone interact. energy: 0.319 local terms energy: -265.264308 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 836 Temperature: 1.350000 Total energy: -676.402842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.402842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.807515 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -185.382 Base-Backbone interact. energy: 1.862 local terms energy: -258.819044 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 837 Temperature: 0.900000 Total energy: -1239.414519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.414519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.944870 (E_RNA) where: Base-Base interactions energy: -842.101 where: short stacking energy: -362.466 Base-Backbone interact. energy: -1.714 local terms energy: -396.130102 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -115.899 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 837 Temperature: 0.950000 Total energy: -1231.623406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.623406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.292492 (E_RNA) where: Base-Base interactions energy: -848.704 where: short stacking energy: -371.016 Base-Backbone interact. energy: -0.978 local terms energy: -382.610548 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -114.662 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 837 Temperature: 1.000000 Total energy: -1157.105716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.105716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.220768 (E_RNA) where: Base-Base interactions energy: -812.759 where: short stacking energy: -341.982 Base-Backbone interact. energy: 0.506 local terms energy: -344.967764 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 837 Temperature: 1.050000 Total energy: -1121.140783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.140783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.588434 (E_RNA) where: Base-Base interactions energy: -778.249 where: short stacking energy: -327.493 Base-Backbone interact. energy: -0.482 local terms energy: -342.856969 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -95.032 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 837 Temperature: 1.100000 Total energy: -982.965635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.965635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.382717 (E_RNA) where: Base-Base interactions energy: -673.818 where: short stacking energy: -280.816 Base-Backbone interact. energy: -0.698 local terms energy: -308.866689 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 837 Temperature: 1.150000 Total energy: -953.614019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.614019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.145268 (E_RNA) where: Base-Base interactions energy: -629.288 where: short stacking energy: -274.860 Base-Backbone interact. energy: -0.627 local terms energy: -324.229807 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 837 Temperature: 1.200000 Total energy: -842.814940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.814940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.190119 (E_RNA) where: Base-Base interactions energy: -576.174 where: short stacking energy: -260.284 Base-Backbone interact. energy: 1.167 local terms energy: -270.183750 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 837 Temperature: 1.250000 Total energy: -833.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.717784 (E_RNA) where: Base-Base interactions energy: -564.333 where: short stacking energy: -238.100 Base-Backbone interact. energy: -0.580 local terms energy: -268.804944 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 837 Temperature: 1.300000 Total energy: -685.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.650110 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -203.041 Base-Backbone interact. energy: 2.308 local terms energy: -242.146919 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 837 Temperature: 1.350000 Total energy: -668.675609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.675609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.130353 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.728 local terms energy: -256.628145 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 838 Temperature: 0.900000 Total energy: -1242.531024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.531024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.197408 (E_RNA) where: Base-Base interactions energy: -873.144 where: short stacking energy: -372.371 Base-Backbone interact. energy: 1.472 local terms energy: -371.525419 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -113.520 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 838 Temperature: 0.950000 Total energy: -1222.993743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.993743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.185555 (E_RNA) where: Base-Base interactions energy: -852.231 where: short stacking energy: -359.646 Base-Backbone interact. energy: -0.986 local terms energy: -369.968361 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -112.422 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 838 Temperature: 1.000000 Total energy: -1148.406941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.406941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.885469 (E_RNA) where: Base-Base interactions energy: -783.368 where: short stacking energy: -323.172 Base-Backbone interact. energy: -1.762 local terms energy: -363.754923 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -103.923 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 838 Temperature: 1.050000 Total energy: -1115.494577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.494577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.765888 (E_RNA) where: Base-Base interactions energy: -783.650 where: short stacking energy: -339.115 Base-Backbone interact. energy: -0.768 local terms energy: -331.347434 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -102.643 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 838 Temperature: 1.100000 Total energy: -958.185118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.522744 (E_RNA) where: Base-Base interactions energy: -654.361 where: short stacking energy: -279.392 Base-Backbone interact. energy: -1.561 local terms energy: -302.601081 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 838 Temperature: 1.150000 Total energy: -980.688475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.200153 (E_RNA) where: Base-Base interactions energy: -651.166 where: short stacking energy: -298.806 Base-Backbone interact. energy: -1.056 local terms energy: -328.978619 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 838 Temperature: 1.200000 Total energy: -943.348796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.348796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.290584 (E_RNA) where: Base-Base interactions energy: -617.333 where: short stacking energy: -272.118 Base-Backbone interact. energy: -1.783 local terms energy: -325.174433 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 838 Temperature: 1.250000 Total energy: -854.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.088793 (E_RNA) where: Base-Base interactions energy: -555.585 where: short stacking energy: -241.943 Base-Backbone interact. energy: 0.566 local terms energy: -300.069581 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 838 Temperature: 1.300000 Total energy: -697.534016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.534016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.797607 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.947 local terms energy: -254.905131 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 838 Temperature: 1.350000 Total energy: -674.847988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.847988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.391051 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -206.716 Base-Backbone interact. energy: 0.377 local terms energy: -233.958196 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 839 Temperature: 0.900000 Total energy: -1245.211997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.211997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.402722 (E_RNA) where: Base-Base interactions energy: -861.359 where: short stacking energy: -363.220 Base-Backbone interact. energy: -0.624 local terms energy: -383.419173 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -110.309 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 839 Temperature: 0.950000 Total energy: -1234.984406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.984406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.000183 (E_RNA) where: Base-Base interactions energy: -839.504 where: short stacking energy: -358.518 Base-Backbone interact. energy: -0.664 local terms energy: -395.832908 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -113.028 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 839 Temperature: 1.000000 Total energy: -1129.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.970325 (E_RNA) where: Base-Base interactions energy: -768.700 where: short stacking energy: -332.465 Base-Backbone interact. energy: -0.369 local terms energy: -360.900482 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -72.687 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -98.000 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 839 Temperature: 1.050000 Total energy: -1082.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.436729 (E_RNA) where: Base-Base interactions energy: -735.949 where: short stacking energy: -309.137 Base-Backbone interact. energy: -0.170 local terms energy: -346.318394 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -75.356 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -93.411 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 839 Temperature: 1.100000 Total energy: -996.329338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.329338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.004802 (E_RNA) where: Base-Base interactions energy: -660.329 where: short stacking energy: -281.365 Base-Backbone interact. energy: -1.202 local terms energy: -335.474211 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 839 Temperature: 1.150000 Total energy: -959.490974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.490974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.399612 (E_RNA) where: Base-Base interactions energy: -630.136 where: short stacking energy: -267.383 Base-Backbone interact. energy: -1.353 local terms energy: -328.910393 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 839 Temperature: 1.200000 Total energy: -955.693706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.693706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.266663 (E_RNA) where: Base-Base interactions energy: -630.768 where: short stacking energy: -284.504 Base-Backbone interact. energy: -0.578 local terms energy: -325.920802 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 839 Temperature: 1.250000 Total energy: -808.356118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.356118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.669917 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -227.958 Base-Backbone interact. energy: 1.909 local terms energy: -256.013928 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 839 Temperature: 1.300000 Total energy: -704.382330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.382330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.745469 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.130 local terms energy: -259.861837 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 839 Temperature: 1.350000 Total energy: -700.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.609399 (E_RNA) where: Base-Base interactions energy: -452.030 where: short stacking energy: -196.774 Base-Backbone interact. energy: 2.389 local terms energy: -252.967983 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 840 Temperature: 0.900000 Total energy: -1256.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.196401 (E_RNA) where: Base-Base interactions energy: -851.499 where: short stacking energy: -352.914 Base-Backbone interact. energy: -1.848 local terms energy: -403.850066 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -74.443 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -113.204 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 840 Temperature: 0.950000 Total energy: -1219.338979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.338979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.662007 (E_RNA) where: Base-Base interactions energy: -860.346 where: short stacking energy: -361.366 Base-Backbone interact. energy: -0.841 local terms energy: -359.475681 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -107.486 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 840 Temperature: 1.000000 Total energy: -1134.899180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.899180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.379386 (E_RNA) where: Base-Base interactions energy: -772.957 where: short stacking energy: -339.507 Base-Backbone interact. energy: 1.540 local terms energy: -363.962053 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 840 Temperature: 1.050000 Total energy: -1098.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.570090 (E_RNA) where: Base-Base interactions energy: -759.822 where: short stacking energy: -329.596 Base-Backbone interact. energy: -0.974 local terms energy: -338.774544 where: bonds (distance) C4'-P energy: -73.023 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -104.785 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 840 Temperature: 1.100000 Total energy: -1011.174778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.174778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.681624 (E_RNA) where: Base-Base interactions energy: -671.885 where: short stacking energy: -300.749 Base-Backbone interact. energy: -0.357 local terms energy: -339.439451 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -86.318 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 840 Temperature: 1.150000 Total energy: -946.803657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.803657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.518595 (E_RNA) where: Base-Base interactions energy: -642.436 where: short stacking energy: -276.044 Base-Backbone interact. energy: -0.833 local terms energy: -305.248904 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 840 Temperature: 1.200000 Total energy: -964.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.477527 (E_RNA) where: Base-Base interactions energy: -650.397 where: short stacking energy: -283.582 Base-Backbone interact. energy: -0.222 local terms energy: -314.858561 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 840 Temperature: 1.250000 Total energy: -788.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.820937 (E_RNA) where: Base-Base interactions energy: -506.759 where: short stacking energy: -217.904 Base-Backbone interact. energy: 0.801 local terms energy: -283.863349 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 840 Temperature: 1.300000 Total energy: -726.885237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.885237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.924173 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -206.460 Base-Backbone interact. energy: 0.641 local terms energy: -264.707815 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 840 Temperature: 1.350000 Total energy: -670.045849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.045849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.010672 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -185.306 Base-Backbone interact. energy: -0.215 local terms energy: -245.459902 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 841 Temperature: 0.900000 Total energy: -1252.573757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.573757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.175356 (E_RNA) where: Base-Base interactions energy: -868.971 where: short stacking energy: -366.482 Base-Backbone interact. energy: -1.652 local terms energy: -382.552913 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -116.088 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 841 Temperature: 0.950000 Total energy: -1206.042600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.042600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.303387 (E_RNA) where: Base-Base interactions energy: -817.591 where: short stacking energy: -339.014 Base-Backbone interact. energy: -2.174 local terms energy: -386.538292 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -107.681 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 841 Temperature: 1.000000 Total energy: -1119.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.982085 (E_RNA) where: Base-Base interactions energy: -774.119 where: short stacking energy: -335.195 Base-Backbone interact. energy: -0.261 local terms energy: -346.602624 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -99.041 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 841 Temperature: 1.050000 Total energy: -1098.342427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.024640 (E_RNA) where: Base-Base interactions energy: -740.023 where: short stacking energy: -311.544 Base-Backbone interact. energy: -1.506 local terms energy: -357.495236 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -101.609 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 841 Temperature: 1.100000 Total energy: -994.276882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.276882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.621294 (E_RNA) where: Base-Base interactions energy: -665.280 where: short stacking energy: -291.201 Base-Backbone interact. energy: -1.396 local terms energy: -328.946131 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -83.826 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 841 Temperature: 1.150000 Total energy: -984.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.655813 (E_RNA) where: Base-Base interactions energy: -669.665 where: short stacking energy: -289.759 Base-Backbone interact. energy: 0.331 local terms energy: -315.321676 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -86.945 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 841 Temperature: 1.200000 Total energy: -932.263531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.263531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.888392 (E_RNA) where: Base-Base interactions energy: -630.661 where: short stacking energy: -283.891 Base-Backbone interact. energy: 0.230 local terms energy: -302.458163 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 841 Temperature: 1.250000 Total energy: -811.268495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.268495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.761363 (E_RNA) where: Base-Base interactions energy: -539.618 where: short stacking energy: -218.792 Base-Backbone interact. energy: -1.344 local terms energy: -270.799325 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 841 Temperature: 1.300000 Total energy: -726.790211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.790211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.590289 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -202.123 Base-Backbone interact. energy: 1.660 local terms energy: -258.601002 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 841 Temperature: 1.350000 Total energy: -681.894322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.894322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.451529 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -184.605 Base-Backbone interact. energy: -1.881 local terms energy: -260.613999 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 842 Temperature: 0.900000 Total energy: -1263.048175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.048175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.565472 (E_RNA) where: Base-Base interactions energy: -869.375 where: short stacking energy: -371.224 Base-Backbone interact. energy: -1.496 local terms energy: -392.694704 where: bonds (distance) C4'-P energy: -85.140 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -115.561 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 842 Temperature: 0.950000 Total energy: -1226.307905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.307905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.353782 (E_RNA) where: Base-Base interactions energy: -869.295 where: short stacking energy: -373.166 Base-Backbone interact. energy: -0.448 local terms energy: -357.611242 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -113.173 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 842 Temperature: 1.000000 Total energy: -1145.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.034969 (E_RNA) where: Base-Base interactions energy: -784.331 where: short stacking energy: -332.737 Base-Backbone interact. energy: 1.687 local terms energy: -363.390230 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -81.444 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -103.060 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 842 Temperature: 1.050000 Total energy: -1088.610372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.741833 (E_RNA) where: Base-Base interactions energy: -753.724 where: short stacking energy: -331.957 Base-Backbone interact. energy: -0.104 local terms energy: -334.913146 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -100.437 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 842 Temperature: 1.100000 Total energy: -999.345093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.345093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.866335 (E_RNA) where: Base-Base interactions energy: -661.959 where: short stacking energy: -297.214 Base-Backbone interact. energy: -1.637 local terms energy: -336.269976 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 842 Temperature: 1.150000 Total energy: -959.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.680501 (E_RNA) where: Base-Base interactions energy: -658.891 where: short stacking energy: -279.237 Base-Backbone interact. energy: -0.660 local terms energy: -300.130124 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -82.972 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 842 Temperature: 1.200000 Total energy: -935.273660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.273660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.690294 (E_RNA) where: Base-Base interactions energy: -626.564 where: short stacking energy: -281.350 Base-Backbone interact. energy: -0.317 local terms energy: -308.809182 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 842 Temperature: 1.250000 Total energy: -797.216723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.686657 (E_RNA) where: Base-Base interactions energy: -532.494 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.689 local terms energy: -264.504305 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 842 Temperature: 1.300000 Total energy: -712.140201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.737626 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -206.452 Base-Backbone interact. energy: -1.770 local terms energy: -260.439142 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 842 Temperature: 1.350000 Total energy: -675.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.658539 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -186.948 Base-Backbone interact. energy: -1.397 local terms energy: -250.692355 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 843 Temperature: 0.900000 Total energy: -1262.543112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.543112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.980188 (E_RNA) where: Base-Base interactions energy: -867.591 where: short stacking energy: -373.960 Base-Backbone interact. energy: -0.015 local terms energy: -395.373511 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -80.772 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -115.830 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 843 Temperature: 0.950000 Total energy: -1222.698600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.698600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.159024 (E_RNA) where: Base-Base interactions energy: -851.316 where: short stacking energy: -355.852 Base-Backbone interact. energy: -1.820 local terms energy: -370.023355 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -111.442 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 843 Temperature: 1.000000 Total energy: -1145.708959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.708959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.444497 (E_RNA) where: Base-Base interactions energy: -792.742 where: short stacking energy: -340.796 Base-Backbone interact. energy: -1.269 local terms energy: -352.433925 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 843 Temperature: 1.050000 Total energy: -1066.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.436251 (E_RNA) where: Base-Base interactions energy: -728.050 where: short stacking energy: -320.885 Base-Backbone interact. energy: -1.079 local terms energy: -337.306933 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -98.874 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 843 Temperature: 1.100000 Total energy: -1026.517807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.517807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.291784 (E_RNA) where: Base-Base interactions energy: -694.123 where: short stacking energy: -288.657 Base-Backbone interact. energy: -1.940 local terms energy: -331.228642 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -96.190 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 843 Temperature: 1.150000 Total energy: -961.265226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.265226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.169095 (E_RNA) where: Base-Base interactions energy: -621.939 where: short stacking energy: -272.973 Base-Backbone interact. energy: -0.056 local terms energy: -340.174653 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -73.372 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -82.972 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 843 Temperature: 1.200000 Total energy: -927.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.293844 (E_RNA) where: Base-Base interactions energy: -617.554 where: short stacking energy: -276.307 Base-Backbone interact. energy: 0.263 local terms energy: -311.002957 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 843 Temperature: 1.250000 Total energy: -816.026772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.026772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.371343 (E_RNA) where: Base-Base interactions energy: -530.364 where: short stacking energy: -238.474 Base-Backbone interact. energy: -1.286 local terms energy: -286.720796 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 843 Temperature: 1.300000 Total energy: -723.808221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.808221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.079345 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -210.354 Base-Backbone interact. energy: -1.093 local terms energy: -257.963349 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 843 Temperature: 1.350000 Total energy: -666.281247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.281247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.766916 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.509 local terms energy: -245.854898 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 844 Temperature: 0.900000 Total energy: -1228.380248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.380248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.873376 (E_RNA) where: Base-Base interactions energy: -851.837 where: short stacking energy: -345.513 Base-Backbone interact. energy: -0.436 local terms energy: -376.600241 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 844 Temperature: 0.950000 Total energy: -1221.242157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.242157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.658061 (E_RNA) where: Base-Base interactions energy: -834.523 where: short stacking energy: -352.273 Base-Backbone interact. energy: -1.829 local terms energy: -385.305466 where: bonds (distance) C4'-P energy: -76.192 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -114.677 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 844 Temperature: 1.000000 Total energy: -1139.966002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.966002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.281593 (E_RNA) where: Base-Base interactions energy: -782.074 where: short stacking energy: -329.792 Base-Backbone interact. energy: -2.157 local terms energy: -356.051083 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -105.229 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 844 Temperature: 1.050000 Total energy: -1059.772275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.772275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.265281 (E_RNA) where: Base-Base interactions energy: -706.413 where: short stacking energy: -307.151 Base-Backbone interact. energy: -0.478 local terms energy: -353.375197 where: bonds (distance) C4'-P energy: -66.121 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 844 Temperature: 1.100000 Total energy: -964.800702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.800702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.126068 (E_RNA) where: Base-Base interactions energy: -656.863 where: short stacking energy: -299.692 Base-Backbone interact. energy: -2.106 local terms energy: -306.156848 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 844 Temperature: 1.150000 Total energy: -969.886479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.886479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.491771 (E_RNA) where: Base-Base interactions energy: -646.479 where: short stacking energy: -270.944 Base-Backbone interact. energy: -0.622 local terms energy: -323.390561 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -84.892 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 844 Temperature: 1.200000 Total energy: -929.013188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.013188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.553931 (E_RNA) where: Base-Base interactions energy: -632.426 where: short stacking energy: -274.152 Base-Backbone interact. energy: 1.693 local terms energy: -298.820623 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 844 Temperature: 1.250000 Total energy: -822.515639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.515639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.150646 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -218.570 Base-Backbone interact. energy: 0.588 local terms energy: -281.137388 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 844 Temperature: 1.300000 Total energy: -696.384005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.384005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688930 (E_RNA) where: Base-Base interactions energy: -452.472 where: short stacking energy: -199.471 Base-Backbone interact. energy: -1.089 local terms energy: -245.128044 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 844 Temperature: 1.350000 Total energy: -666.603281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.603281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.307436 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -193.610 Base-Backbone interact. energy: -3.108 local terms energy: -236.252041 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 845 Temperature: 0.900000 Total energy: -1243.222652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.222652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.687334 (E_RNA) where: Base-Base interactions energy: -859.594 where: short stacking energy: -359.527 Base-Backbone interact. energy: -1.918 local terms energy: -382.175957 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -111.103 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 845 Temperature: 0.950000 Total energy: -1224.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.869950 (E_RNA) where: Base-Base interactions energy: -840.246 where: short stacking energy: -352.550 Base-Backbone interact. energy: -1.196 local terms energy: -383.428317 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 845 Temperature: 1.000000 Total energy: -1103.929818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.481900 (E_RNA) where: Base-Base interactions energy: -761.462 where: short stacking energy: -317.551 Base-Backbone interact. energy: -0.725 local terms energy: -342.294516 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -76.015 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -92.230 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 845 Temperature: 1.050000 Total energy: -1061.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.270419 (E_RNA) where: Base-Base interactions energy: -719.387 where: short stacking energy: -301.759 Base-Backbone interact. energy: -0.386 local terms energy: -342.497046 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -91.510 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 845 Temperature: 1.100000 Total energy: -980.747567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.747567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.254531 (E_RNA) where: Base-Base interactions energy: -644.520 where: short stacking energy: -288.024 Base-Backbone interact. energy: -0.610 local terms energy: -336.124545 where: bonds (distance) C4'-P energy: -68.338 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 845 Temperature: 1.150000 Total energy: -962.375461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.375461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.088967 (E_RNA) where: Base-Base interactions energy: -657.328 where: short stacking energy: -287.929 Base-Backbone interact. energy: 3.057 local terms energy: -308.818057 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 845 Temperature: 1.200000 Total energy: -927.123806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.123806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.243971 (E_RNA) where: Base-Base interactions energy: -607.007 where: short stacking energy: -266.710 Base-Backbone interact. energy: -0.522 local terms energy: -320.714765 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 845 Temperature: 1.250000 Total energy: -728.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.132986 (E_RNA) where: Base-Base interactions energy: -454.158 where: short stacking energy: -199.219 Base-Backbone interact. energy: -3.635 local terms energy: -272.339406 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 845 Temperature: 1.300000 Total energy: -840.131064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.184073 (E_RNA) where: Base-Base interactions energy: -584.883 where: short stacking energy: -248.924 Base-Backbone interact. energy: 2.716 local terms energy: -259.016973 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 845 Temperature: 1.350000 Total energy: -662.922462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.922462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.550515 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.840 local terms energy: -222.715575 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 846 Temperature: 0.900000 Total energy: -1243.542275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.542275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.888688 (E_RNA) where: Base-Base interactions energy: -848.224 where: short stacking energy: -367.722 Base-Backbone interact. energy: -0.828 local terms energy: -394.837157 where: bonds (distance) C4'-P energy: -79.873 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 846 Temperature: 0.950000 Total energy: -1245.463347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.463347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.297497 (E_RNA) where: Base-Base interactions energy: -860.154 where: short stacking energy: -381.175 Base-Backbone interact. energy: -1.034 local terms energy: -385.109351 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -117.682 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 846 Temperature: 1.000000 Total energy: -1113.244916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.244916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.363739 (E_RNA) where: Base-Base interactions energy: -768.619 where: short stacking energy: -328.190 Base-Backbone interact. energy: 0.593 local terms energy: -345.337567 where: bonds (distance) C4'-P energy: -65.626 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 846 Temperature: 1.050000 Total energy: -1070.350118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.350118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.618822 (E_RNA) where: Base-Base interactions energy: -718.880 where: short stacking energy: -322.108 Base-Backbone interact. energy: -0.840 local terms energy: -350.899287 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 846 Temperature: 1.100000 Total energy: -1006.972571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.972571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.333610 (E_RNA) where: Base-Base interactions energy: -689.783 where: short stacking energy: -284.347 Base-Backbone interact. energy: -2.179 local terms energy: -315.371650 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 846 Temperature: 1.150000 Total energy: -945.299268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.299268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.662563 (E_RNA) where: Base-Base interactions energy: -658.097 where: short stacking energy: -297.879 Base-Backbone interact. energy: -0.803 local terms energy: -286.762785 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 846 Temperature: 1.200000 Total energy: -882.634605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.634605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.905627 (E_RNA) where: Base-Base interactions energy: -585.607 where: short stacking energy: -264.850 Base-Backbone interact. energy: 2.980 local terms energy: -301.278768 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 846 Temperature: 1.250000 Total energy: -744.899423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.899423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.344256 (E_RNA) where: Base-Base interactions energy: -477.602 where: short stacking energy: -217.854 Base-Backbone interact. energy: 1.963 local terms energy: -270.705531 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 846 Temperature: 1.300000 Total energy: -757.901014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.901014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.482491 (E_RNA) where: Base-Base interactions energy: -491.569 where: short stacking energy: -205.464 Base-Backbone interact. energy: -0.434 local terms energy: -267.479108 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 846 Temperature: 1.350000 Total energy: -640.823666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.823666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.794205 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -192.927 Base-Backbone interact. energy: -0.247 local terms energy: -222.177049 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 847 Temperature: 0.900000 Total energy: -1238.683182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.683182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.455114 (E_RNA) where: Base-Base interactions energy: -846.974 where: short stacking energy: -365.770 Base-Backbone interact. energy: -1.916 local terms energy: -390.565599 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 847 Temperature: 0.950000 Total energy: -1242.776315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.776315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.088245 (E_RNA) where: Base-Base interactions energy: -848.763 where: short stacking energy: -360.807 Base-Backbone interact. energy: -0.601 local terms energy: -393.724767 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -76.111 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -116.919 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 847 Temperature: 1.000000 Total energy: -1112.651024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.651024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.193988 (E_RNA) where: Base-Base interactions energy: -753.874 where: short stacking energy: -334.989 Base-Backbone interact. energy: -0.305 local terms energy: -359.014919 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -102.749 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 847 Temperature: 1.050000 Total energy: -1094.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.319778 (E_RNA) where: Base-Base interactions energy: -742.468 where: short stacking energy: -331.305 Base-Backbone interact. energy: -1.252 local terms energy: -351.600034 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -99.447 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 847 Temperature: 1.100000 Total energy: -1007.387996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.387996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.824775 (E_RNA) where: Base-Base interactions energy: -674.941 where: short stacking energy: -295.548 Base-Backbone interact. energy: -0.582 local terms energy: -332.302430 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -75.859 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -88.137 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 847 Temperature: 1.150000 Total energy: -975.185601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.185601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.074163 (E_RNA) where: Base-Base interactions energy: -648.812 where: short stacking energy: -292.480 Base-Backbone interact. energy: 1.437 local terms energy: -328.699325 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -87.357 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 847 Temperature: 1.200000 Total energy: -836.933905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.933905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.032567 (E_RNA) where: Base-Base interactions energy: -550.064 where: short stacking energy: -246.585 Base-Backbone interact. energy: 3.124 local terms energy: -291.092836 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 847 Temperature: 1.250000 Total energy: -789.409927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.409927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.246666 (E_RNA) where: Base-Base interactions energy: -524.044 where: short stacking energy: -220.271 Base-Backbone interact. energy: 0.512 local terms energy: -267.715039 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 847 Temperature: 1.300000 Total energy: -705.235092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.235092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.966759 (E_RNA) where: Base-Base interactions energy: -460.737 where: short stacking energy: -206.640 Base-Backbone interact. energy: -1.067 local terms energy: -244.162443 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 847 Temperature: 1.350000 Total energy: -681.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.286940 (E_RNA) where: Base-Base interactions energy: -446.571 where: short stacking energy: -189.892 Base-Backbone interact. energy: -0.412 local terms energy: -237.303784 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 848 Temperature: 0.900000 Total energy: -1236.529460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.529460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.970059 (E_RNA) where: Base-Base interactions energy: -841.515 where: short stacking energy: -362.354 Base-Backbone interact. energy: 2.408 local terms energy: -397.863032 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -87.198 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -108.612 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 848 Temperature: 0.950000 Total energy: -1243.773143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.773143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.874360 (E_RNA) where: Base-Base interactions energy: -861.015 where: short stacking energy: -366.271 Base-Backbone interact. energy: 0.673 local terms energy: -383.533227 where: bonds (distance) C4'-P energy: -75.197 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -116.951 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 848 Temperature: 1.000000 Total energy: -1126.435687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.435687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.959639 (E_RNA) where: Base-Base interactions energy: -752.769 where: short stacking energy: -324.886 Base-Backbone interact. energy: 1.895 local terms energy: -376.085741 where: bonds (distance) C4'-P energy: -76.664 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -104.712 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 848 Temperature: 1.050000 Total energy: -1072.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.025041 (E_RNA) where: Base-Base interactions energy: -723.357 where: short stacking energy: -317.716 Base-Backbone interact. energy: 0.895 local terms energy: -351.563238 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -99.827 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 848 Temperature: 1.100000 Total energy: -979.983467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.983467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.617352 (E_RNA) where: Base-Base interactions energy: -659.128 where: short stacking energy: -271.600 Base-Backbone interact. energy: -1.083 local terms energy: -320.406067 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 848 Temperature: 1.150000 Total energy: -949.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.994531 (E_RNA) where: Base-Base interactions energy: -634.681 where: short stacking energy: -283.956 Base-Backbone interact. energy: -1.006 local terms energy: -316.307027 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 848 Temperature: 1.200000 Total energy: -888.634267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.444217 (E_RNA) where: Base-Base interactions energy: -594.393 where: short stacking energy: -252.929 Base-Backbone interact. energy: 0.230 local terms energy: -295.280794 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 848 Temperature: 1.250000 Total energy: -801.471430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.471430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.015629 (E_RNA) where: Base-Base interactions energy: -524.616 where: short stacking energy: -216.156 Base-Backbone interact. energy: -0.482 local terms energy: -276.917703 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 848 Temperature: 1.300000 Total energy: -739.148141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.148141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.805863 (E_RNA) where: Base-Base interactions energy: -499.565 where: short stacking energy: -221.462 Base-Backbone interact. energy: 1.093 local terms energy: -241.333957 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 848 Temperature: 1.350000 Total energy: -659.227266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.227266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.600806 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -183.847 Base-Backbone interact. energy: 0.252 local terms energy: -222.407037 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 849 Temperature: 0.900000 Total energy: -1240.362086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.362086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.517263 (E_RNA) where: Base-Base interactions energy: -862.357 where: short stacking energy: -379.309 Base-Backbone interact. energy: -0.702 local terms energy: -377.458932 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -112.221 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 849 Temperature: 0.950000 Total energy: -1242.889097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.889097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.518458 (E_RNA) where: Base-Base interactions energy: -857.721 where: short stacking energy: -366.545 Base-Backbone interact. energy: -0.171 local terms energy: -385.626451 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -112.148 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 849 Temperature: 1.000000 Total energy: -1100.510839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.510839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.353302 (E_RNA) where: Base-Base interactions energy: -752.753 where: short stacking energy: -322.288 Base-Backbone interact. energy: -0.899 local terms energy: -347.700655 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -90.397 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 849 Temperature: 1.050000 Total energy: -1047.162609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.869405 (E_RNA) where: Base-Base interactions energy: -717.500 where: short stacking energy: -306.393 Base-Backbone interact. energy: -0.743 local terms energy: -330.626503 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -93.015 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 849 Temperature: 1.100000 Total energy: -962.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.394971 (E_RNA) where: Base-Base interactions energy: -663.433 where: short stacking energy: -282.386 Base-Backbone interact. energy: -1.859 local terms energy: -298.103119 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -80.848 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 849 Temperature: 1.150000 Total energy: -927.785552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.785552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.229527 (E_RNA) where: Base-Base interactions energy: -612.788 where: short stacking energy: -256.178 Base-Backbone interact. energy: 0.599 local terms energy: -317.039648 where: bonds (distance) C4'-P energy: -61.270 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 849 Temperature: 1.200000 Total energy: -954.052719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.052719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.107540 (E_RNA) where: Base-Base interactions energy: -650.732 where: short stacking energy: -267.711 Base-Backbone interact. energy: -2.185 local terms energy: -302.189975 where: bonds (distance) C4'-P energy: -65.172 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 849 Temperature: 1.250000 Total energy: -805.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.187642 (E_RNA) where: Base-Base interactions energy: -533.079 where: short stacking energy: -213.102 Base-Backbone interact. energy: -0.523 local terms energy: -272.585263 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 849 Temperature: 1.300000 Total energy: -709.659796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.659796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.112990 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -197.703 Base-Backbone interact. energy: 0.139 local terms energy: -269.852594 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 849 Temperature: 1.350000 Total energy: -668.310654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.892224 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.939 local terms energy: -237.973667 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 850 Temperature: 0.900000 Total energy: -1235.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.468785 (E_RNA) where: Base-Base interactions energy: -834.560 where: short stacking energy: -349.037 Base-Backbone interact. energy: -1.097 local terms energy: -399.812018 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -71.064 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -111.030 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 850 Temperature: 0.950000 Total energy: -1237.245991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.245991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.579622 (E_RNA) where: Base-Base interactions energy: -865.630 where: short stacking energy: -378.565 Base-Backbone interact. energy: -0.691 local terms energy: -371.258734 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -108.702 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 850 Temperature: 1.000000 Total energy: -1113.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.670101 (E_RNA) where: Base-Base interactions energy: -756.395 where: short stacking energy: -326.438 Base-Backbone interact. energy: -0.926 local terms energy: -357.349069 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 850 Temperature: 1.050000 Total energy: -1042.537199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.537199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.957037 (E_RNA) where: Base-Base interactions energy: -700.449 where: short stacking energy: -311.807 Base-Backbone interact. energy: 0.643 local terms energy: -343.150863 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -98.934 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 850 Temperature: 1.100000 Total energy: -1001.301751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.301751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.767998 (E_RNA) where: Base-Base interactions energy: -668.155 where: short stacking energy: -288.093 Base-Backbone interact. energy: 1.223 local terms energy: -334.836411 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -97.558 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 850 Temperature: 1.150000 Total energy: -946.814448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.814448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.218119 (E_RNA) where: Base-Base interactions energy: -640.577 where: short stacking energy: -279.681 Base-Backbone interact. energy: -0.232 local terms energy: -306.409697 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 850 Temperature: 1.200000 Total energy: -940.128635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.128635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.525831 (E_RNA) where: Base-Base interactions energy: -643.219 where: short stacking energy: -278.240 Base-Backbone interact. energy: 9.776 local terms energy: -307.082680 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 850 Temperature: 1.250000 Total energy: -808.360177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.360177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.571845 (E_RNA) where: Base-Base interactions energy: -530.187 where: short stacking energy: -232.509 Base-Backbone interact. energy: 0.425 local terms energy: -279.809576 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 850 Temperature: 1.300000 Total energy: -709.595419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.358138 (E_RNA) where: Base-Base interactions energy: -461.626 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.748 local terms energy: -247.983975 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 850 Temperature: 1.350000 Total energy: -683.627030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.627030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.209404 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -189.388 Base-Backbone interact. energy: -1.239 local terms energy: -252.293217 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 851 Temperature: 0.900000 Total energy: -1246.388962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.388962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.157066 (E_RNA) where: Base-Base interactions energy: -850.619 where: short stacking energy: -358.082 Base-Backbone interact. energy: -0.814 local terms energy: -395.723830 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -113.154 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 851 Temperature: 0.950000 Total energy: -1243.710159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.710159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.441170 (E_RNA) where: Base-Base interactions energy: -865.516 where: short stacking energy: -374.537 Base-Backbone interact. energy: -0.585 local terms energy: -378.339667 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 851 Temperature: 1.000000 Total energy: -1103.168492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.168492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.402072 (E_RNA) where: Base-Base interactions energy: -764.594 where: short stacking energy: -322.644 Base-Backbone interact. energy: -0.195 local terms energy: -338.612463 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -83.044 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -95.882 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 851 Temperature: 1.050000 Total energy: -1037.720520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.578557 (E_RNA) where: Base-Base interactions energy: -684.498 where: short stacking energy: -294.378 Base-Backbone interact. energy: -0.268 local terms energy: -353.812091 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -71.998 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 851 Temperature: 1.100000 Total energy: -1011.587493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.587493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.685245 (E_RNA) where: Base-Base interactions energy: -686.348 where: short stacking energy: -301.039 Base-Backbone interact. energy: -2.354 local terms energy: -323.983891 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 851 Temperature: 1.150000 Total energy: -979.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.309082 (E_RNA) where: Base-Base interactions energy: -653.803 where: short stacking energy: -295.570 Base-Backbone interact. energy: 1.861 local terms energy: -328.366736 where: bonds (distance) C4'-P energy: -67.837 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 851 Temperature: 1.200000 Total energy: -875.026476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.106059 (E_RNA) where: Base-Base interactions energy: -582.605 where: short stacking energy: -255.775 Base-Backbone interact. energy: 0.473 local terms energy: -293.974875 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 851 Temperature: 1.250000 Total energy: -825.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.067327 (E_RNA) where: Base-Base interactions energy: -544.850 where: short stacking energy: -240.210 Base-Backbone interact. energy: -0.835 local terms energy: -280.382713 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 851 Temperature: 1.300000 Total energy: -734.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.457043 (E_RNA) where: Base-Base interactions energy: -480.785 where: short stacking energy: -213.529 Base-Backbone interact. energy: -1.851 local terms energy: -252.820205 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 851 Temperature: 1.350000 Total energy: -681.876250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.876250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.046929 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -209.224 Base-Backbone interact. energy: 0.323 local terms energy: -239.162094 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 852 Temperature: 0.900000 Total energy: -1265.145271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.145271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.684435 (E_RNA) where: Base-Base interactions energy: -882.617 where: short stacking energy: -371.971 Base-Backbone interact. energy: -0.226 local terms energy: -382.841601 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -66.354 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -113.348 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 852 Temperature: 0.950000 Total energy: -1220.097876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.097876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.593159 (E_RNA) where: Base-Base interactions energy: -832.470 where: short stacking energy: -350.270 Base-Backbone interact. energy: -1.172 local terms energy: -386.950518 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -115.519 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 852 Temperature: 1.000000 Total energy: -1135.283199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.283199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.488196 (E_RNA) where: Base-Base interactions energy: -772.526 where: short stacking energy: -327.462 Base-Backbone interact. energy: 2.097 local terms energy: -365.058781 where: bonds (distance) C4'-P energy: -68.119 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -97.217 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 852 Temperature: 1.050000 Total energy: -999.195574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.195574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.738236 (E_RNA) where: Base-Base interactions energy: -654.886 where: short stacking energy: -284.684 Base-Backbone interact. energy: 1.757 local terms energy: -346.608528 where: bonds (distance) C4'-P energy: -77.057 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -87.561 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 852 Temperature: 1.100000 Total energy: -1020.879041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.408973 (E_RNA) where: Base-Base interactions energy: -682.691 where: short stacking energy: -308.822 Base-Backbone interact. energy: -2.294 local terms energy: -336.424115 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -93.637 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 852 Temperature: 1.150000 Total energy: -1012.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.755268 (E_RNA) where: Base-Base interactions energy: -690.046 where: short stacking energy: -298.827 Base-Backbone interact. energy: -1.130 local terms energy: -321.579390 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -89.698 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 852 Temperature: 1.200000 Total energy: -820.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.156712 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -221.127 Base-Backbone interact. energy: 2.012 local terms energy: -301.854774 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 852 Temperature: 1.250000 Total energy: -822.430090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.430090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.307456 (E_RNA) where: Base-Base interactions energy: -537.361 where: short stacking energy: -221.533 Base-Backbone interact. energy: -0.330 local terms energy: -285.616306 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 852 Temperature: 1.300000 Total energy: -728.423990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.423990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.200469 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -223.063 Base-Backbone interact. energy: -0.728 local terms energy: -257.319143 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 852 Temperature: 1.350000 Total energy: -682.638616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.638616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.375868 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -179.614 Base-Backbone interact. energy: -0.310 local terms energy: -278.003690 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 853 Temperature: 0.900000 Total energy: -1281.167404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.167404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.182478 (E_RNA) where: Base-Base interactions energy: -886.194 where: short stacking energy: -378.435 Base-Backbone interact. energy: -0.511 local terms energy: -395.477572 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 853 Temperature: 0.950000 Total energy: -1223.829625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.829625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.082161 (E_RNA) where: Base-Base interactions energy: -842.256 where: short stacking energy: -354.398 Base-Backbone interact. energy: -0.200 local terms energy: -386.626637 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -119.073 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 853 Temperature: 1.000000 Total energy: -1142.884611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.884611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.061812 (E_RNA) where: Base-Base interactions energy: -782.527 where: short stacking energy: -340.044 Base-Backbone interact. energy: 0.083 local terms energy: -360.617459 where: bonds (distance) C4'-P energy: -68.892 bonds (distance) P-C4' energy: -72.185 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -93.431 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 853 Temperature: 1.050000 Total energy: -1002.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.742655 (E_RNA) where: Base-Base interactions energy: -668.952 where: short stacking energy: -297.036 Base-Backbone interact. energy: -0.397 local terms energy: -333.393861 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 853 Temperature: 1.100000 Total energy: -1037.090775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.090775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.340903 (E_RNA) where: Base-Base interactions energy: -715.684 where: short stacking energy: -295.829 Base-Backbone interact. energy: -3.748 local terms energy: -317.908595 where: bonds (distance) C4'-P energy: -73.768 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -88.255 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 853 Temperature: 1.150000 Total energy: -966.311457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.311457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.928607 (E_RNA) where: Base-Base interactions energy: -637.399 where: short stacking energy: -279.811 Base-Backbone interact. energy: -1.898 local terms energy: -327.631633 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -78.616 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 853 Temperature: 1.200000 Total energy: -842.981959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.981959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.751006 (E_RNA) where: Base-Base interactions energy: -576.093 where: short stacking energy: -240.298 Base-Backbone interact. energy: -1.496 local terms energy: -266.162769 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 853 Temperature: 1.250000 Total energy: -820.307483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.307483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.398284 (E_RNA) where: Base-Base interactions energy: -546.381 where: short stacking energy: -239.916 Base-Backbone interact. energy: -0.769 local terms energy: -274.248879 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 853 Temperature: 1.300000 Total energy: -716.085160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.085160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.816104 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -202.062 Base-Backbone interact. energy: 4.799 local terms energy: -276.400410 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 853 Temperature: 1.350000 Total energy: -678.122623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.122623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.469374 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -193.722 Base-Backbone interact. energy: -0.654 local terms energy: -241.183881 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 854 Temperature: 0.900000 Total energy: -1243.724840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.724840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.628849 (E_RNA) where: Base-Base interactions energy: -849.304 where: short stacking energy: -358.860 Base-Backbone interact. energy: 0.411 local terms energy: -396.735974 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -80.454 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -113.015 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 854 Temperature: 0.950000 Total energy: -1234.122572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.122572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.843175 (E_RNA) where: Base-Base interactions energy: -855.153 where: short stacking energy: -370.577 Base-Backbone interact. energy: -1.714 local terms energy: -377.975915 where: bonds (distance) C4'-P energy: -70.217 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -112.330 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 854 Temperature: 1.000000 Total energy: -1122.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.058277 (E_RNA) where: Base-Base interactions energy: -750.239 where: short stacking energy: -341.862 Base-Backbone interact. energy: 1.169 local terms energy: -373.988188 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -63.869 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 854 Temperature: 1.050000 Total energy: -984.832888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.519748 (E_RNA) where: Base-Base interactions energy: -655.262 where: short stacking energy: -297.570 Base-Backbone interact. energy: -0.821 local terms energy: -329.436263 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -80.084 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 854 Temperature: 1.100000 Total energy: -984.811429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.811429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.088495 (E_RNA) where: Base-Base interactions energy: -668.272 where: short stacking energy: -274.368 Base-Backbone interact. energy: -0.800 local terms energy: -317.017089 where: bonds (distance) C4'-P energy: -69.128 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 854 Temperature: 1.150000 Total energy: -976.912179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.912179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.920565 (E_RNA) where: Base-Base interactions energy: -678.944 where: short stacking energy: -276.162 Base-Backbone interact. energy: -0.751 local terms energy: -298.225326 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 854 Temperature: 1.200000 Total energy: -885.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.691413 (E_RNA) where: Base-Base interactions energy: -589.286 where: short stacking energy: -251.283 Base-Backbone interact. energy: -0.700 local terms energy: -295.706159 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 854 Temperature: 1.250000 Total energy: -800.033860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.033860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.671781 (E_RNA) where: Base-Base interactions energy: -547.694 where: short stacking energy: -224.923 Base-Backbone interact. energy: -1.202 local terms energy: -251.776478 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 854 Temperature: 1.300000 Total energy: -731.095634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.095634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.220327 (E_RNA) where: Base-Base interactions energy: -470.622 where: short stacking energy: -203.373 Base-Backbone interact. energy: 0.650 local terms energy: -262.247988 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 854 Temperature: 1.350000 Total energy: -664.629033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.802284 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -183.205 Base-Backbone interact. energy: -0.605 local terms energy: -245.861523 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 855 Temperature: 0.900000 Total energy: -1260.973859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.973859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.983886 (E_RNA) where: Base-Base interactions energy: -857.944 where: short stacking energy: -378.426 Base-Backbone interact. energy: -1.706 local terms energy: -403.334148 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -60.716 tors. eta vs tors. theta energy: -125.927 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 855 Temperature: 0.950000 Total energy: -1234.865902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.865902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.002727 (E_RNA) where: Base-Base interactions energy: -860.217 where: short stacking energy: -366.155 Base-Backbone interact. energy: -1.013 local terms energy: -375.772393 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -108.158 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 855 Temperature: 1.000000 Total energy: -1130.443660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.443660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.646442 (E_RNA) where: Base-Base interactions energy: -770.340 where: short stacking energy: -324.345 Base-Backbone interact. energy: -1.880 local terms energy: -358.426497 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -76.914 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -100.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 855 Temperature: 1.050000 Total energy: -1055.724946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.724946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.395140 (E_RNA) where: Base-Base interactions energy: -714.563 where: short stacking energy: -305.400 Base-Backbone interact. energy: -2.397 local terms energy: -339.435222 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 855 Temperature: 1.100000 Total energy: -1013.895662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.895662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.775125 (E_RNA) where: Base-Base interactions energy: -676.355 where: short stacking energy: -292.477 Base-Backbone interact. energy: 3.732 local terms energy: -342.151879 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 855 Temperature: 1.150000 Total energy: -953.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.402480 (E_RNA) where: Base-Base interactions energy: -641.128 where: short stacking energy: -273.749 Base-Backbone interact. energy: -0.700 local terms energy: -312.574756 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 855 Temperature: 1.200000 Total energy: -857.805632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.805632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.288341 (E_RNA) where: Base-Base interactions energy: -559.362 where: short stacking energy: -242.894 Base-Backbone interact. energy: -0.279 local terms energy: -298.647365 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 855 Temperature: 1.250000 Total energy: -806.446400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.446400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.827212 (E_RNA) where: Base-Base interactions energy: -543.868 where: short stacking energy: -237.386 Base-Backbone interact. energy: -1.102 local terms energy: -263.857152 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 855 Temperature: 1.300000 Total energy: -714.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.331490 (E_RNA) where: Base-Base interactions energy: -470.168 where: short stacking energy: -219.323 Base-Backbone interact. energy: -0.556 local terms energy: -247.607557 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 855 Temperature: 1.350000 Total energy: -685.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.771002 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.715 local terms energy: -269.552529 where: bonds (distance) C4'-P energy: -62.270 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 856 Temperature: 0.900000 Total energy: -1253.445653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.445653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.145186 (E_RNA) where: Base-Base interactions energy: -847.302 where: short stacking energy: -366.238 Base-Backbone interact. energy: -0.606 local terms energy: -406.237982 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -117.550 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 856 Temperature: 0.950000 Total energy: -1231.435474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.435474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.704238 (E_RNA) where: Base-Base interactions energy: -851.302 where: short stacking energy: -356.313 Base-Backbone interact. energy: -1.209 local terms energy: -384.192997 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -75.699 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -115.365 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 856 Temperature: 1.000000 Total energy: -1111.290739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.290739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.079689 (E_RNA) where: Base-Base interactions energy: -750.415 where: short stacking energy: -347.702 Base-Backbone interact. energy: 0.049 local terms energy: -361.713556 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 856 Temperature: 1.050000 Total energy: -1039.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.734476 (E_RNA) where: Base-Base interactions energy: -706.416 where: short stacking energy: -309.119 Base-Backbone interact. energy: -0.296 local terms energy: -333.022292 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -90.437 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 856 Temperature: 1.100000 Total energy: -1003.224608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.224608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.788286 (E_RNA) where: Base-Base interactions energy: -655.206 where: short stacking energy: -288.120 Base-Backbone interact. energy: -1.000 local terms energy: -347.582941 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -96.000 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 856 Temperature: 1.150000 Total energy: -960.261402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.261402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.779855 (E_RNA) where: Base-Base interactions energy: -661.458 where: short stacking energy: -296.333 Base-Backbone interact. energy: -1.448 local terms energy: -297.874531 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -91.461 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 856 Temperature: 1.200000 Total energy: -874.960029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.960029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.459474 (E_RNA) where: Base-Base interactions energy: -581.314 where: short stacking energy: -250.997 Base-Backbone interact. energy: 1.048 local terms energy: -296.193691 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 856 Temperature: 1.250000 Total energy: -818.438377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.438377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.013698 (E_RNA) where: Base-Base interactions energy: -550.332 where: short stacking energy: -236.583 Base-Backbone interact. energy: 0.609 local terms energy: -273.290472 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 856 Temperature: 1.300000 Total energy: -721.198556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.198556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.193642 (E_RNA) where: Base-Base interactions energy: -459.099 where: short stacking energy: -203.768 Base-Backbone interact. energy: -0.803 local terms energy: -262.291475 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 856 Temperature: 1.350000 Total energy: -688.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.665771 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -190.242 Base-Backbone interact. energy: -1.642 local terms energy: -255.725557 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 857 Temperature: 0.900000 Total energy: -1256.116227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.116227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.145559 (E_RNA) where: Base-Base interactions energy: -870.068 where: short stacking energy: -380.715 Base-Backbone interact. energy: -1.694 local terms energy: -385.383386 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -119.659 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 857 Temperature: 0.950000 Total energy: -1231.428864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.428864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.661215 (E_RNA) where: Base-Base interactions energy: -843.815 where: short stacking energy: -361.056 Base-Backbone interact. energy: -1.712 local terms energy: -387.134820 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -114.460 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 857 Temperature: 1.000000 Total energy: -1134.442593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.442593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.838800 (E_RNA) where: Base-Base interactions energy: -778.166 where: short stacking energy: -355.536 Base-Backbone interact. energy: -2.382 local terms energy: -354.291124 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -103.166 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 857 Temperature: 1.050000 Total energy: -1042.372704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.372704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.367978 (E_RNA) where: Base-Base interactions energy: -700.776 where: short stacking energy: -302.675 Base-Backbone interact. energy: -0.844 local terms energy: -341.748012 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -92.771 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 857 Temperature: 1.100000 Total energy: -1024.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.060080 (E_RNA) where: Base-Base interactions energy: -688.892 where: short stacking energy: -304.592 Base-Backbone interact. energy: -1.359 local terms energy: -334.809042 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 857 Temperature: 1.150000 Total energy: -993.646221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.646221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.117712 (E_RNA) where: Base-Base interactions energy: -650.307 where: short stacking energy: -287.708 Base-Backbone interact. energy: -0.829 local terms energy: -342.982027 where: bonds (distance) C4'-P energy: -72.893 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 857 Temperature: 1.200000 Total energy: -929.459112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.459112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.421405 (E_RNA) where: Base-Base interactions energy: -630.244 where: short stacking energy: -271.827 Base-Backbone interact. energy: 0.774 local terms energy: -300.951442 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 857 Temperature: 1.250000 Total energy: -834.050919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.050919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.223565 (E_RNA) where: Base-Base interactions energy: -547.367 where: short stacking energy: -230.668 Base-Backbone interact. energy: -1.946 local terms energy: -285.910513 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 857 Temperature: 1.300000 Total energy: -724.977797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.259958 (E_RNA) where: Base-Base interactions energy: -455.833 where: short stacking energy: -204.170 Base-Backbone interact. energy: -1.135 local terms energy: -268.292641 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 857 Temperature: 1.350000 Total energy: -706.983297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.814226 (E_RNA) where: Base-Base interactions energy: -475.935 where: short stacking energy: -206.547 Base-Backbone interact. energy: 0.533 local terms energy: -232.413005 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 858 Temperature: 0.900000 Total energy: -1263.299359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.299359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.031927 (E_RNA) where: Base-Base interactions energy: -862.387 where: short stacking energy: -362.925 Base-Backbone interact. energy: -0.855 local terms energy: -400.790484 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -117.242 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 858 Temperature: 0.950000 Total energy: -1214.191917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.191917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.090697 (E_RNA) where: Base-Base interactions energy: -846.016 where: short stacking energy: -349.360 Base-Backbone interact. energy: -0.644 local terms energy: -371.431185 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -112.644 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 858 Temperature: 1.000000 Total energy: -1141.624415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.624415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.928604 (E_RNA) where: Base-Base interactions energy: -793.421 where: short stacking energy: -346.160 Base-Backbone interact. energy: -0.737 local terms energy: -347.770401 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 858 Temperature: 1.050000 Total energy: -1043.320872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.320872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.171719 (E_RNA) where: Base-Base interactions energy: -701.493 where: short stacking energy: -304.652 Base-Backbone interact. energy: 0.075 local terms energy: -342.753599 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 858 Temperature: 1.100000 Total energy: -965.628895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.628895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.676407 (E_RNA) where: Base-Base interactions energy: -651.115 where: short stacking energy: -299.853 Base-Backbone interact. energy: -0.480 local terms energy: -315.081430 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 858 Temperature: 1.150000 Total energy: -985.777094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.777094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.233069 (E_RNA) where: Base-Base interactions energy: -665.690 where: short stacking energy: -280.833 Base-Backbone interact. energy: -1.755 local terms energy: -318.787980 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 858 Temperature: 1.200000 Total energy: -939.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.486683 (E_RNA) where: Base-Base interactions energy: -633.309 where: short stacking energy: -272.399 Base-Backbone interact. energy: 3.472 local terms energy: -309.649631 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 858 Temperature: 1.250000 Total energy: -802.369573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.369573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.893874 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -220.732 Base-Backbone interact. energy: -2.723 local terms energy: -277.007795 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 858 Temperature: 1.300000 Total energy: -713.801757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.801757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.528661 (E_RNA) where: Base-Base interactions energy: -468.477 where: short stacking energy: -220.922 Base-Backbone interact. energy: 0.070 local terms energy: -247.121477 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 858 Temperature: 1.350000 Total energy: -650.069170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.069170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.957543 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -206.715 Base-Backbone interact. energy: 0.401 local terms energy: -227.287945 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 859 Temperature: 0.900000 Total energy: -1255.417171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.417171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.073366 (E_RNA) where: Base-Base interactions energy: -866.731 where: short stacking energy: -358.712 Base-Backbone interact. energy: -0.138 local terms energy: -390.205000 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 859 Temperature: 0.950000 Total energy: -1222.909904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.909904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.680857 (E_RNA) where: Base-Base interactions energy: -845.429 where: short stacking energy: -338.994 Base-Backbone interact. energy: 1.025 local terms energy: -384.276743 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -65.687 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -114.755 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 859 Temperature: 1.000000 Total energy: -1157.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.505696 (E_RNA) where: Base-Base interactions energy: -775.367 where: short stacking energy: -349.713 Base-Backbone interact. energy: -2.172 local terms energy: -379.966709 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -111.295 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 859 Temperature: 1.050000 Total energy: -1017.551476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.551476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.344369 (E_RNA) where: Base-Base interactions energy: -682.060 where: short stacking energy: -297.533 Base-Backbone interact. energy: 0.406 local terms energy: -336.690631 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -98.457 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 859 Temperature: 1.100000 Total energy: -1004.416559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.416559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.941132 (E_RNA) where: Base-Base interactions energy: -647.787 where: short stacking energy: -321.712 Base-Backbone interact. energy: -1.388 local terms energy: -356.765936 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 859 Temperature: 1.150000 Total energy: -946.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.261350 (E_RNA) where: Base-Base interactions energy: -647.707 where: short stacking energy: -279.995 Base-Backbone interact. energy: -0.318 local terms energy: -299.236707 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 859 Temperature: 1.200000 Total energy: -927.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.664208 (E_RNA) where: Base-Base interactions energy: -630.050 where: short stacking energy: -277.140 Base-Backbone interact. energy: -0.148 local terms energy: -298.465881 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 859 Temperature: 1.250000 Total energy: -793.972811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.837140 (E_RNA) where: Base-Base interactions energy: -527.227 where: short stacking energy: -196.396 Base-Backbone interact. energy: 1.994 local terms energy: -269.603528 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 859 Temperature: 1.300000 Total energy: -716.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.023465 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -188.034 Base-Backbone interact. energy: -0.161 local terms energy: -262.123690 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 859 Temperature: 1.350000 Total energy: -678.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.328320 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -187.596 Base-Backbone interact. energy: -1.594 local terms energy: -267.871778 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 860 Temperature: 0.900000 Total energy: -1244.453456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.453456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.146943 (E_RNA) where: Base-Base interactions energy: -844.010 where: short stacking energy: -358.229 Base-Backbone interact. energy: -1.797 local terms energy: -404.339452 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -76.968 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -114.398 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 860 Temperature: 0.950000 Total energy: -1239.307732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.307732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.101868 (E_RNA) where: Base-Base interactions energy: -856.916 where: short stacking energy: -369.697 Base-Backbone interact. energy: -2.177 local terms energy: -381.008556 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -75.922 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -113.952 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 860 Temperature: 1.000000 Total energy: -1141.120925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.120925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.619278 (E_RNA) where: Base-Base interactions energy: -789.873 where: short stacking energy: -339.418 Base-Backbone interact. energy: 3.645 local terms energy: -355.391318 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -98.413 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 860 Temperature: 1.050000 Total energy: -1052.836669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.836669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.542585 (E_RNA) where: Base-Base interactions energy: -708.084 where: short stacking energy: -308.828 Base-Backbone interact. energy: -1.387 local terms energy: -344.072132 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -98.445 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 860 Temperature: 1.100000 Total energy: -1003.790127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.790127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.825754 (E_RNA) where: Base-Base interactions energy: -671.350 where: short stacking energy: -299.714 Base-Backbone interact. energy: -2.184 local terms energy: -331.291581 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -86.806 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 860 Temperature: 1.150000 Total energy: -934.885313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.885313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.731105 (E_RNA) where: Base-Base interactions energy: -621.151 where: short stacking energy: -256.502 Base-Backbone interact. energy: -0.502 local terms energy: -314.078345 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 860 Temperature: 1.200000 Total energy: -839.877700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.877700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.628826 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -222.382 Base-Backbone interact. energy: 0.665 local terms energy: -293.668318 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 860 Temperature: 1.250000 Total energy: -892.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.122718 (E_RNA) where: Base-Base interactions energy: -596.601 where: short stacking energy: -243.371 Base-Backbone interact. energy: -2.168 local terms energy: -294.353043 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 860 Temperature: 1.300000 Total energy: -703.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.792692 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -201.466 Base-Backbone interact. energy: -1.502 local terms energy: -250.832977 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 860 Temperature: 1.350000 Total energy: -678.457755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.457755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.835667 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -176.554 Base-Backbone interact. energy: 0.256 local terms energy: -243.323550 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 861 Temperature: 0.900000 Total energy: -1238.348094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.348094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.713098 (E_RNA) where: Base-Base interactions energy: -832.545 where: short stacking energy: -346.540 Base-Backbone interact. energy: -0.247 local terms energy: -409.920809 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -116.019 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 861 Temperature: 0.950000 Total energy: -1232.931731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.931731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.974919 (E_RNA) where: Base-Base interactions energy: -841.270 where: short stacking energy: -359.073 Base-Backbone interact. energy: -0.477 local terms energy: -392.228110 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -117.230 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 861 Temperature: 1.000000 Total energy: -1147.822228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.705527 (E_RNA) where: Base-Base interactions energy: -786.763 where: short stacking energy: -345.752 Base-Backbone interact. energy: -1.822 local terms energy: -360.121222 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -106.927 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 861 Temperature: 1.050000 Total energy: -1062.956492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.956492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.391725 (E_RNA) where: Base-Base interactions energy: -716.371 where: short stacking energy: -318.398 Base-Backbone interact. energy: -1.544 local terms energy: -345.477140 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 861 Temperature: 1.100000 Total energy: -1014.271650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.271650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.965148 (E_RNA) where: Base-Base interactions energy: -676.162 where: short stacking energy: -298.039 Base-Backbone interact. energy: 0.225 local terms energy: -339.027459 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -81.306 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 861 Temperature: 1.150000 Total energy: -953.743934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.743934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.941763 (E_RNA) where: Base-Base interactions energy: -638.069 where: short stacking energy: -269.980 Base-Backbone interact. energy: -1.311 local terms energy: -314.562195 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 861 Temperature: 1.200000 Total energy: -829.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.766845 (E_RNA) where: Base-Base interactions energy: -549.085 where: short stacking energy: -213.987 Base-Backbone interact. energy: -0.376 local terms energy: -280.304951 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 861 Temperature: 1.250000 Total energy: -870.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.093651 (E_RNA) where: Base-Base interactions energy: -580.241 where: short stacking energy: -252.846 Base-Backbone interact. energy: -1.506 local terms energy: -289.347216 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 861 Temperature: 1.300000 Total energy: -693.838266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.838266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.860169 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -217.894 Base-Backbone interact. energy: 0.684 local terms energy: -255.502740 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -68.928 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 861 Temperature: 1.350000 Total energy: -695.207482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689919 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -201.579 Base-Backbone interact. energy: -0.538 local terms energy: -251.817709 where: bonds (distance) C4'-P energy: -71.748 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 862 Temperature: 0.900000 Total energy: -1239.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.904685 (E_RNA) where: Base-Base interactions energy: -852.317 where: short stacking energy: -345.047 Base-Backbone interact. energy: -0.447 local terms energy: -387.141219 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -114.617 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 862 Temperature: 0.950000 Total energy: -1229.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.926563 (E_RNA) where: Base-Base interactions energy: -840.936 where: short stacking energy: -352.560 Base-Backbone interact. energy: -1.011 local terms energy: -390.979799 where: bonds (distance) C4'-P energy: -72.363 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -112.005 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 862 Temperature: 1.000000 Total energy: -1098.409666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.409666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.241719 (E_RNA) where: Base-Base interactions energy: -724.020 where: short stacking energy: -332.425 Base-Backbone interact. energy: -0.919 local terms energy: -374.303182 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -101.977 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 862 Temperature: 1.050000 Total energy: -1102.449975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.449975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.616315 (E_RNA) where: Base-Base interactions energy: -752.954 where: short stacking energy: -321.659 Base-Backbone interact. energy: -0.378 local terms energy: -349.283591 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -99.355 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 862 Temperature: 1.100000 Total energy: -960.409080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.409080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.030933 (E_RNA) where: Base-Base interactions energy: -645.942 where: short stacking energy: -280.001 Base-Backbone interact. energy: -1.258 local terms energy: -313.831684 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 862 Temperature: 1.150000 Total energy: -987.242444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.242444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.977438 (E_RNA) where: Base-Base interactions energy: -677.846 where: short stacking energy: -282.846 Base-Backbone interact. energy: -0.255 local terms energy: -309.876988 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 862 Temperature: 1.200000 Total energy: -836.491808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.835437 (E_RNA) where: Base-Base interactions energy: -562.659 where: short stacking energy: -228.938 Base-Backbone interact. energy: -1.613 local terms energy: -273.563676 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 862 Temperature: 1.250000 Total energy: -883.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.193142 (E_RNA) where: Base-Base interactions energy: -603.260 where: short stacking energy: -259.505 Base-Backbone interact. energy: -2.106 local terms energy: -278.826814 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 862 Temperature: 1.300000 Total energy: -720.209933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.209933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.686358 (E_RNA) where: Base-Base interactions energy: -463.561 where: short stacking energy: -200.314 Base-Backbone interact. energy: -0.922 local terms energy: -258.203595 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 862 Temperature: 1.350000 Total energy: -703.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090660 (E_RNA) where: Base-Base interactions energy: -461.664 where: short stacking energy: -197.625 Base-Backbone interact. energy: -0.962 local terms energy: -241.464841 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 863 Temperature: 0.900000 Total energy: -1260.301411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.301411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.355034 (E_RNA) where: Base-Base interactions energy: -852.982 where: short stacking energy: -363.215 Base-Backbone interact. energy: -2.041 local terms energy: -406.331578 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 863 Temperature: 0.950000 Total energy: -1225.971730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.971730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.462323 (E_RNA) where: Base-Base interactions energy: -842.835 where: short stacking energy: -369.020 Base-Backbone interact. energy: -1.117 local terms energy: -387.510433 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -71.087 flat angles C4'-P-C4' energy: -81.530 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -110.368 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 863 Temperature: 1.000000 Total energy: -1077.442858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.442858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.873042 (E_RNA) where: Base-Base interactions energy: -707.997 where: short stacking energy: -326.936 Base-Backbone interact. energy: -1.096 local terms energy: -368.779653 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -105.753 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 863 Temperature: 1.050000 Total energy: -1094.743771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.743771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.853972 (E_RNA) where: Base-Base interactions energy: -744.491 where: short stacking energy: -333.675 Base-Backbone interact. energy: -0.237 local terms energy: -351.125416 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -108.918 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 863 Temperature: 1.100000 Total energy: -955.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.282417 (E_RNA) where: Base-Base interactions energy: -654.862 where: short stacking energy: -296.912 Base-Backbone interact. energy: -1.206 local terms energy: -300.214888 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 863 Temperature: 1.150000 Total energy: -962.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.403231 (E_RNA) where: Base-Base interactions energy: -651.124 where: short stacking energy: -268.592 Base-Backbone interact. energy: -2.793 local terms energy: -309.485522 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 863 Temperature: 1.200000 Total energy: -847.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.446040 (E_RNA) where: Base-Base interactions energy: -556.792 where: short stacking energy: -235.867 Base-Backbone interact. energy: -0.263 local terms energy: -291.391578 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 863 Temperature: 1.250000 Total energy: -920.888999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.888999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.502538 (E_RNA) where: Base-Base interactions energy: -636.610 where: short stacking energy: -257.558 Base-Backbone interact. energy: -1.068 local terms energy: -283.824490 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 863 Temperature: 1.300000 Total energy: -682.746288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.746288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.803837 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.958 local terms energy: -258.521923 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 863 Temperature: 1.350000 Total energy: -737.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.075627 (E_RNA) where: Base-Base interactions energy: -492.822 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.811 local terms energy: -244.442707 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 864 Temperature: 0.900000 Total energy: -1267.557021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.557021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.249346 (E_RNA) where: Base-Base interactions energy: -871.112 where: short stacking energy: -367.564 Base-Backbone interact. energy: -0.262 local terms energy: -396.875333 where: bonds (distance) C4'-P energy: -76.570 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -114.815 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 864 Temperature: 0.950000 Total energy: -1225.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.529445 (E_RNA) where: Base-Base interactions energy: -849.532 where: short stacking energy: -348.082 Base-Backbone interact. energy: -1.300 local terms energy: -377.697706 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 864 Temperature: 1.000000 Total energy: -1125.975783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.975783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.291776 (E_RNA) where: Base-Base interactions energy: -775.074 where: short stacking energy: -329.635 Base-Backbone interact. energy: -1.606 local terms energy: -349.612651 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -100.866 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 864 Temperature: 1.050000 Total energy: -1049.177978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.177978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.695255 (E_RNA) where: Base-Base interactions energy: -722.946 where: short stacking energy: -315.296 Base-Backbone interact. energy: -1.846 local terms energy: -324.903590 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 864 Temperature: 1.100000 Total energy: -984.965920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.965920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.397071 (E_RNA) where: Base-Base interactions energy: -660.763 where: short stacking energy: -281.166 Base-Backbone interact. energy: -1.677 local terms energy: -322.957740 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 864 Temperature: 1.150000 Total energy: -958.410532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.410532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.171477 (E_RNA) where: Base-Base interactions energy: -636.430 where: short stacking energy: -294.696 Base-Backbone interact. energy: 0.591 local terms energy: -323.332553 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 864 Temperature: 1.200000 Total energy: -951.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.871747 (E_RNA) where: Base-Base interactions energy: -633.356 where: short stacking energy: -278.964 Base-Backbone interact. energy: -0.448 local terms energy: -318.067508 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 864 Temperature: 1.250000 Total energy: -806.307043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.307043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.903144 (E_RNA) where: Base-Base interactions energy: -512.761 where: short stacking energy: -221.281 Base-Backbone interact. energy: -0.496 local terms energy: -293.645532 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 864 Temperature: 1.300000 Total energy: -700.077511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.077511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.648404 (E_RNA) where: Base-Base interactions energy: -445.814 where: short stacking energy: -198.171 Base-Backbone interact. energy: -0.983 local terms energy: -253.850983 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 864 Temperature: 1.350000 Total energy: -703.778634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.778634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.519330 (E_RNA) where: Base-Base interactions energy: -463.588 where: short stacking energy: -181.945 Base-Backbone interact. energy: 0.542 local terms energy: -241.473372 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 865 Temperature: 0.900000 Total energy: -1263.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.709065 (E_RNA) where: Base-Base interactions energy: -876.870 where: short stacking energy: -373.893 Base-Backbone interact. energy: -1.764 local terms energy: -386.075685 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -79.825 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -109.369 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 865 Temperature: 0.950000 Total energy: -1225.123207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.123207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.670051 (E_RNA) where: Base-Base interactions energy: -869.870 where: short stacking energy: -356.559 Base-Backbone interact. energy: -0.978 local terms energy: -359.822622 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -105.350 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 865 Temperature: 1.000000 Total energy: -1151.673070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.673070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.042364 (E_RNA) where: Base-Base interactions energy: -778.152 where: short stacking energy: -325.676 Base-Backbone interact. energy: -0.672 local terms energy: -373.217911 where: bonds (distance) C4'-P energy: -73.578 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -97.376 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 865 Temperature: 1.050000 Total energy: -1035.372774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.372774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.878398 (E_RNA) where: Base-Base interactions energy: -690.234 where: short stacking energy: -287.116 Base-Backbone interact. energy: -0.319 local terms energy: -345.325340 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -81.054 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 865 Temperature: 1.100000 Total energy: -1027.993739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.993739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.522873 (E_RNA) where: Base-Base interactions energy: -693.916 where: short stacking energy: -314.134 Base-Backbone interact. energy: -0.440 local terms energy: -334.167698 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 865 Temperature: 1.150000 Total energy: -951.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.325630 (E_RNA) where: Base-Base interactions energy: -649.906 where: short stacking energy: -265.958 Base-Backbone interact. energy: 5.113 local terms energy: -307.533234 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 865 Temperature: 1.200000 Total energy: -948.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.780373 (E_RNA) where: Base-Base interactions energy: -640.252 where: short stacking energy: -274.455 Base-Backbone interact. energy: -1.757 local terms energy: -307.771510 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -72.376 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 865 Temperature: 1.250000 Total energy: -802.896335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.896335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.987774 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -231.321 Base-Backbone interact. energy: -0.938 local terms energy: -258.055125 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 865 Temperature: 1.300000 Total energy: -709.916914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.916914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.064186 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -197.412 Base-Backbone interact. energy: -2.877 local terms energy: -267.097195 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 865 Temperature: 1.350000 Total energy: -685.857185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.857185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.841563 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -195.512 Base-Backbone interact. energy: 0.815 local terms energy: -237.946420 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 866 Temperature: 0.900000 Total energy: -1259.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.446260 (E_RNA) where: Base-Base interactions energy: -868.246 where: short stacking energy: -348.690 Base-Backbone interact. energy: -1.540 local terms energy: -390.660426 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 866 Temperature: 0.950000 Total energy: -1229.291678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.291678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.614685 (E_RNA) where: Base-Base interactions energy: -854.431 where: short stacking energy: -361.568 Base-Backbone interact. energy: -0.331 local terms energy: -377.851920 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -117.184 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 866 Temperature: 1.000000 Total energy: -1124.852624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.852624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.589697 (E_RNA) where: Base-Base interactions energy: -763.455 where: short stacking energy: -323.137 Base-Backbone interact. energy: -1.451 local terms energy: -360.683843 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -104.464 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 866 Temperature: 1.050000 Total energy: -1040.081500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.081500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.870526 (E_RNA) where: Base-Base interactions energy: -709.183 where: short stacking energy: -296.840 Base-Backbone interact. energy: -1.305 local terms energy: -330.382961 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 866 Temperature: 1.100000 Total energy: -999.058567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.405980 (E_RNA) where: Base-Base interactions energy: -668.957 where: short stacking energy: -291.018 Base-Backbone interact. energy: -1.685 local terms energy: -328.764241 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -89.286 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 866 Temperature: 1.150000 Total energy: -959.935029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.935029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.245581 (E_RNA) where: Base-Base interactions energy: -658.356 where: short stacking energy: -284.773 Base-Backbone interact. energy: 2.816 local terms energy: -304.706017 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 866 Temperature: 1.200000 Total energy: -916.543594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.543594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.078154 (E_RNA) where: Base-Base interactions energy: -637.668 where: short stacking energy: -287.381 Base-Backbone interact. energy: 0.276 local terms energy: -279.686687 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 866 Temperature: 1.250000 Total energy: -841.204394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.204394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.618049 (E_RNA) where: Base-Base interactions energy: -578.597 where: short stacking energy: -248.011 Base-Backbone interact. energy: -2.581 local terms energy: -261.439438 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 866 Temperature: 1.300000 Total energy: -719.032968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.032968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.885458 (E_RNA) where: Base-Base interactions energy: -467.903 where: short stacking energy: -214.363 Base-Backbone interact. energy: -2.139 local terms energy: -250.843109 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 866 Temperature: 1.350000 Total energy: -673.719104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.719104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.573993 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -186.670 Base-Backbone interact. energy: 0.371 local terms energy: -243.125555 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 867 Temperature: 0.900000 Total energy: -1271.677445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.677445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.338411 (E_RNA) where: Base-Base interactions energy: -888.807 where: short stacking energy: -375.929 Base-Backbone interact. energy: -3.008 local terms energy: -380.523439 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -113.015 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 867 Temperature: 0.950000 Total energy: -1207.299946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.299946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.090056 (E_RNA) where: Base-Base interactions energy: -835.581 where: short stacking energy: -342.520 Base-Backbone interact. energy: -0.448 local terms energy: -376.060224 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -108.351 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 867 Temperature: 1.000000 Total energy: -1147.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.106253 (E_RNA) where: Base-Base interactions energy: -787.445 where: short stacking energy: -328.687 Base-Backbone interact. energy: -1.224 local terms energy: -359.436856 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -67.981 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 867 Temperature: 1.050000 Total energy: -1061.597748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.597748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.141401 (E_RNA) where: Base-Base interactions energy: -729.118 where: short stacking energy: -321.165 Base-Backbone interact. energy: -0.253 local terms energy: -332.770481 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 867 Temperature: 1.100000 Total energy: -986.496130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.496130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.874522 (E_RNA) where: Base-Base interactions energy: -664.922 where: short stacking energy: -295.080 Base-Backbone interact. energy: -0.054 local terms energy: -323.898143 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -86.349 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 867 Temperature: 1.150000 Total energy: -953.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.197824 (E_RNA) where: Base-Base interactions energy: -642.335 where: short stacking energy: -287.950 Base-Backbone interact. energy: -1.729 local terms energy: -310.133772 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 867 Temperature: 1.200000 Total energy: -918.976892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.976892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.924123 (E_RNA) where: Base-Base interactions energy: -629.031 where: short stacking energy: -268.274 Base-Backbone interact. energy: -1.796 local terms energy: -289.096836 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 867 Temperature: 1.250000 Total energy: -842.323398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.323398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.606663 (E_RNA) where: Base-Base interactions energy: -553.294 where: short stacking energy: -246.568 Base-Backbone interact. energy: -0.912 local terms energy: -289.400048 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 867 Temperature: 1.300000 Total energy: -708.097564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.348062 (E_RNA) where: Base-Base interactions energy: -466.411 where: short stacking energy: -209.448 Base-Backbone interact. energy: -1.550 local terms energy: -240.387073 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 867 Temperature: 1.350000 Total energy: -645.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.479069 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -181.804 Base-Backbone interact. energy: -1.123 local terms energy: -224.809778 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 868 Temperature: 0.900000 Total energy: -1249.203359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.203359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.590022 (E_RNA) where: Base-Base interactions energy: -865.636 where: short stacking energy: -367.248 Base-Backbone interact. energy: -0.010 local terms energy: -384.943800 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -113.958 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 868 Temperature: 0.950000 Total energy: -1192.895277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.895277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.293657 (E_RNA) where: Base-Base interactions energy: -822.878 where: short stacking energy: -358.320 Base-Backbone interact. energy: -1.010 local terms energy: -373.406213 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 868 Temperature: 1.000000 Total energy: -1119.565526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.565526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.515646 (E_RNA) where: Base-Base interactions energy: -756.077 where: short stacking energy: -328.713 Base-Backbone interact. energy: -1.845 local terms energy: -362.593924 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -75.127 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -99.130 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 868 Temperature: 1.050000 Total energy: -1061.883318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.883318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.494086 (E_RNA) where: Base-Base interactions energy: -716.392 where: short stacking energy: -329.459 Base-Backbone interact. energy: -0.704 local terms energy: -345.397508 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -100.920 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 868 Temperature: 1.100000 Total energy: -1018.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.723442 (E_RNA) where: Base-Base interactions energy: -699.839 where: short stacking energy: -297.316 Base-Backbone interact. energy: -0.629 local terms energy: -319.255055 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 868 Temperature: 1.150000 Total energy: -985.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.842180 (E_RNA) where: Base-Base interactions energy: -660.075 where: short stacking energy: -294.884 Base-Backbone interact. energy: -0.953 local terms energy: -324.814325 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 868 Temperature: 1.200000 Total energy: -920.418109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.418109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.632798 (E_RNA) where: Base-Base interactions energy: -625.420 where: short stacking energy: -271.926 Base-Backbone interact. energy: 0.201 local terms energy: -295.414008 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 868 Temperature: 1.250000 Total energy: -842.215927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.215927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.134165 (E_RNA) where: Base-Base interactions energy: -546.355 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.312 local terms energy: -295.467759 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 868 Temperature: 1.300000 Total energy: -723.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.797856 (E_RNA) where: Base-Base interactions energy: -466.270 where: short stacking energy: -220.576 Base-Backbone interact. energy: -0.717 local terms energy: -256.810753 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 868 Temperature: 1.350000 Total energy: -673.483908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.483908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.190126 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.500 local terms energy: -246.060116 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 869 Temperature: 0.900000 Total energy: -1247.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.772821 (E_RNA) where: Base-Base interactions energy: -871.675 where: short stacking energy: -372.071 Base-Backbone interact. energy: -1.064 local terms energy: -376.033569 where: bonds (distance) C4'-P energy: -73.161 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 869 Temperature: 0.950000 Total energy: -1205.396799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.396799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.524603 (E_RNA) where: Base-Base interactions energy: -832.091 where: short stacking energy: -348.196 Base-Backbone interact. energy: -0.886 local terms energy: -381.548407 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -106.807 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 869 Temperature: 1.000000 Total energy: -1125.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.892214 (E_RNA) where: Base-Base interactions energy: -778.204 where: short stacking energy: -332.707 Base-Backbone interact. energy: -0.865 local terms energy: -346.822970 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -102.085 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 869 Temperature: 1.050000 Total energy: -1066.566772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.566772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.904948 (E_RNA) where: Base-Base interactions energy: -717.855 where: short stacking energy: -326.814 Base-Backbone interact. energy: -2.423 local terms energy: -346.627498 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -105.623 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 869 Temperature: 1.100000 Total energy: -1029.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.871694 (E_RNA) where: Base-Base interactions energy: -698.080 where: short stacking energy: -282.804 Base-Backbone interact. energy: 0.302 local terms energy: -332.094120 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -98.013 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 869 Temperature: 1.150000 Total energy: -973.369315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.369315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.093792 (E_RNA) where: Base-Base interactions energy: -639.867 where: short stacking energy: -285.380 Base-Backbone interact. energy: -1.625 local terms energy: -332.602202 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -86.228 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 869 Temperature: 1.200000 Total energy: -907.926584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.926584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.689956 (E_RNA) where: Base-Base interactions energy: -614.375 where: short stacking energy: -269.851 Base-Backbone interact. energy: 0.206 local terms energy: -294.521814 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -80.007 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 869 Temperature: 1.250000 Total energy: -818.636133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.636133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.333988 (E_RNA) where: Base-Base interactions energy: -534.987 where: short stacking energy: -235.651 Base-Backbone interact. energy: -0.970 local terms energy: -283.377091 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 869 Temperature: 1.300000 Total energy: -726.705759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.705759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806213 (E_RNA) where: Base-Base interactions energy: -476.482 where: short stacking energy: -189.386 Base-Backbone interact. energy: -0.731 local terms energy: -250.593963 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 869 Temperature: 1.350000 Total energy: -658.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.756095 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -210.629 Base-Backbone interact. energy: -0.459 local terms energy: -229.916429 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 870 Temperature: 0.900000 Total energy: -1234.181477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.181477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.239685 (E_RNA) where: Base-Base interactions energy: -849.373 where: short stacking energy: -371.110 Base-Backbone interact. energy: 0.397 local terms energy: -388.263597 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -109.601 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 870 Temperature: 0.950000 Total energy: -1237.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.895809 (E_RNA) where: Base-Base interactions energy: -851.787 where: short stacking energy: -362.898 Base-Backbone interact. energy: -1.225 local terms energy: -384.883740 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -115.236 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 870 Temperature: 1.000000 Total energy: -1149.356888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.356888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.995988 (E_RNA) where: Base-Base interactions energy: -794.801 where: short stacking energy: -337.410 Base-Backbone interact. energy: -1.962 local terms energy: -353.233181 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -95.425 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 870 Temperature: 1.050000 Total energy: -1049.018233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.018233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.839700 (E_RNA) where: Base-Base interactions energy: -707.099 where: short stacking energy: -301.189 Base-Backbone interact. energy: -0.886 local terms energy: -341.854159 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 870 Temperature: 1.100000 Total energy: -1012.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.018794 (E_RNA) where: Base-Base interactions energy: -693.382 where: short stacking energy: -285.146 Base-Backbone interact. energy: -0.175 local terms energy: -319.461295 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -87.241 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 870 Temperature: 1.150000 Total energy: -964.360412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.360412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.526237 (E_RNA) where: Base-Base interactions energy: -644.074 where: short stacking energy: -277.739 Base-Backbone interact. energy: 0.450 local terms energy: -321.902051 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -81.532 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 870 Temperature: 1.200000 Total energy: -915.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.058152 (E_RNA) where: Base-Base interactions energy: -618.646 where: short stacking energy: -259.668 Base-Backbone interact. energy: -1.923 local terms energy: -296.488464 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 870 Temperature: 1.250000 Total energy: -787.400442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.400442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.401168 (E_RNA) where: Base-Base interactions energy: -513.188 where: short stacking energy: -215.934 Base-Backbone interact. energy: -1.814 local terms energy: -273.399265 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 870 Temperature: 1.300000 Total energy: -745.270052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.270052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.939823 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -219.454 Base-Backbone interact. energy: -1.131 local terms energy: -260.767141 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 870 Temperature: 1.350000 Total energy: -676.597394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.501028 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -195.051 Base-Backbone interact. energy: 2.885 local terms energy: -235.267442 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 871 Temperature: 0.900000 Total energy: -1250.457294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.457294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.431392 (E_RNA) where: Base-Base interactions energy: -866.804 where: short stacking energy: -369.273 Base-Backbone interact. energy: 0.886 local terms energy: -387.513251 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -117.422 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 871 Temperature: 0.950000 Total energy: -1218.924775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.924775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.457998 (E_RNA) where: Base-Base interactions energy: -836.282 where: short stacking energy: -363.497 Base-Backbone interact. energy: 1.545 local terms energy: -384.721057 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -80.505 flat angles P-C4'-P energy: -55.252 tors. eta vs tors. theta energy: -114.659 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 871 Temperature: 1.000000 Total energy: -1115.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.328411 (E_RNA) where: Base-Base interactions energy: -769.993 where: short stacking energy: -328.513 Base-Backbone interact. energy: -0.926 local terms energy: -344.408942 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 871 Temperature: 1.050000 Total energy: -1076.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.204827 (E_RNA) where: Base-Base interactions energy: -729.573 where: short stacking energy: -322.802 Base-Backbone interact. energy: -1.411 local terms energy: -346.221463 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -99.761 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 871 Temperature: 1.100000 Total energy: -976.115474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.115474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.295529 (E_RNA) where: Base-Base interactions energy: -652.072 where: short stacking energy: -275.122 Base-Backbone interact. energy: -1.124 local terms energy: -324.099352 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -80.950 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 871 Temperature: 1.150000 Total energy: -926.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.083894 (E_RNA) where: Base-Base interactions energy: -622.196 where: short stacking energy: -274.729 Base-Backbone interact. energy: -0.528 local terms energy: -304.360173 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 871 Temperature: 1.200000 Total energy: -919.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.770007 (E_RNA) where: Base-Base interactions energy: -625.213 where: short stacking energy: -283.419 Base-Backbone interact. energy: -3.480 local terms energy: -291.076901 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 871 Temperature: 1.250000 Total energy: -791.667812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.667812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.480888 (E_RNA) where: Base-Base interactions energy: -528.103 where: short stacking energy: -226.345 Base-Backbone interact. energy: -1.434 local terms energy: -263.944055 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 871 Temperature: 1.300000 Total energy: -730.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.662422 (E_RNA) where: Base-Base interactions energy: -466.091 where: short stacking energy: -207.451 Base-Backbone interact. energy: -1.048 local terms energy: -268.523828 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 871 Temperature: 1.350000 Total energy: -677.293399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.293399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.908230 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -176.562 Base-Backbone interact. energy: 0.481 local terms energy: -259.858120 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 872 Temperature: 0.900000 Total energy: -1255.808753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.808753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.537530 (E_RNA) where: Base-Base interactions energy: -871.742 where: short stacking energy: -378.909 Base-Backbone interact. energy: -0.446 local terms energy: -387.349318 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -64.521 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 872 Temperature: 0.950000 Total energy: -1221.099549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.302676 (E_RNA) where: Base-Base interactions energy: -830.994 where: short stacking energy: -356.270 Base-Backbone interact. energy: -2.791 local terms energy: -387.518269 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -79.229 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -108.825 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 872 Temperature: 1.000000 Total energy: -1109.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.948784 (E_RNA) where: Base-Base interactions energy: -749.803 where: short stacking energy: -323.471 Base-Backbone interact. energy: -0.965 local terms energy: -359.181109 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -75.698 flat angles C4'-P-C4' energy: -69.312 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 872 Temperature: 1.050000 Total energy: -1065.728881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.728881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.024731 (E_RNA) where: Base-Base interactions energy: -715.839 where: short stacking energy: -305.841 Base-Backbone interact. energy: -0.917 local terms energy: -349.268585 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -90.975 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 872 Temperature: 1.100000 Total energy: -952.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.037784 (E_RNA) where: Base-Base interactions energy: -653.904 where: short stacking energy: -261.971 Base-Backbone interact. energy: 2.117 local terms energy: -301.250167 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 872 Temperature: 1.150000 Total energy: -967.557514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.472432 (E_RNA) where: Base-Base interactions energy: -638.667 where: short stacking energy: -276.422 Base-Backbone interact. energy: 0.187 local terms energy: -329.993258 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -78.458 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 872 Temperature: 1.200000 Total energy: -916.777454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.777454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.363963 (E_RNA) where: Base-Base interactions energy: -602.702 where: short stacking energy: -270.721 Base-Backbone interact. energy: 2.058 local terms energy: -316.719983 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 872 Temperature: 1.250000 Total energy: -817.813866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.813866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.744121 (E_RNA) where: Base-Base interactions energy: -528.279 where: short stacking energy: -219.063 Base-Backbone interact. energy: -1.137 local terms energy: -289.327869 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 872 Temperature: 1.300000 Total energy: -680.251856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.251856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.999152 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -189.814 Base-Backbone interact. energy: 2.751 local terms energy: -245.674879 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 872 Temperature: 1.350000 Total energy: -693.715667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.715667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.626492 (E_RNA) where: Base-Base interactions energy: -457.930 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.328 local terms energy: -236.367841 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 873 Temperature: 0.900000 Total energy: -1251.253645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.253645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.497220 (E_RNA) where: Base-Base interactions energy: -873.466 where: short stacking energy: -370.165 Base-Backbone interact. energy: -0.594 local terms energy: -381.437398 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 873 Temperature: 0.950000 Total energy: -1222.369582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.369582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.649351 (E_RNA) where: Base-Base interactions energy: -838.182 where: short stacking energy: -364.376 Base-Backbone interact. energy: -0.565 local terms energy: -383.902698 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 873 Temperature: 1.000000 Total energy: -1098.673666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.673666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.252527 (E_RNA) where: Base-Base interactions energy: -733.645 where: short stacking energy: -321.867 Base-Backbone interact. energy: -2.663 local terms energy: -362.944709 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -76.960 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 873 Temperature: 1.050000 Total energy: -1049.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.817099 (E_RNA) where: Base-Base interactions energy: -709.536 where: short stacking energy: -300.104 Base-Backbone interact. energy: -1.182 local terms energy: -339.098528 where: bonds (distance) C4'-P energy: -68.292 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 873 Temperature: 1.100000 Total energy: -1004.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.606168 (E_RNA) where: Base-Base interactions energy: -696.844 where: short stacking energy: -292.518 Base-Backbone interact. energy: -2.391 local terms energy: -305.370691 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -88.149 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 873 Temperature: 1.150000 Total energy: -988.278748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.278748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.975002 (E_RNA) where: Base-Base interactions energy: -661.969 where: short stacking energy: -285.327 Base-Backbone interact. energy: 0.402 local terms energy: -328.408303 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -92.293 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 873 Temperature: 1.200000 Total energy: -913.597060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.597060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.167197 (E_RNA) where: Base-Base interactions energy: -618.889 where: short stacking energy: -256.217 Base-Backbone interact. energy: -1.317 local terms energy: -293.961212 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 873 Temperature: 1.250000 Total energy: -823.070532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.070532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.699667 (E_RNA) where: Base-Base interactions energy: -533.756 where: short stacking energy: -234.561 Base-Backbone interact. energy: -0.678 local terms energy: -289.265704 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 873 Temperature: 1.300000 Total energy: -670.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.903912 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.683 local terms energy: -241.812976 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 873 Temperature: 1.350000 Total energy: -692.651129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.651129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.758275 (E_RNA) where: Base-Base interactions energy: -473.304 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.171 local terms energy: -220.282640 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 874 Temperature: 0.900000 Total energy: -1245.261413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.261413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.142531 (E_RNA) where: Base-Base interactions energy: -860.361 where: short stacking energy: -377.039 Base-Backbone interact. energy: -2.478 local terms energy: -383.304379 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -55.481 tors. eta vs tors. theta energy: -115.264 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 874 Temperature: 0.950000 Total energy: -1233.803306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.803306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.244362 (E_RNA) where: Base-Base interactions energy: -850.000 where: short stacking energy: -366.763 Base-Backbone interact. energy: -0.128 local terms energy: -388.116882 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -85.765 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -113.828 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 874 Temperature: 1.000000 Total energy: -1109.024968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.024968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.526195 (E_RNA) where: Base-Base interactions energy: -758.637 where: short stacking energy: -315.838 Base-Backbone interact. energy: -1.673 local terms energy: -349.215840 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 874 Temperature: 1.050000 Total energy: -1078.441482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.441482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.639614 (E_RNA) where: Base-Base interactions energy: -744.054 where: short stacking energy: -329.691 Base-Backbone interact. energy: -1.518 local terms energy: -333.068007 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -99.859 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 874 Temperature: 1.100000 Total energy: -996.452857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.452857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.620956 (E_RNA) where: Base-Base interactions energy: -676.951 where: short stacking energy: -282.287 Base-Backbone interact. energy: -2.084 local terms energy: -317.586158 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 874 Temperature: 1.150000 Total energy: -969.190419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.190419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.933695 (E_RNA) where: Base-Base interactions energy: -648.213 where: short stacking energy: -261.408 Base-Backbone interact. energy: -2.396 local terms energy: -319.324370 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 874 Temperature: 1.200000 Total energy: -862.773922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.773922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.872663 (E_RNA) where: Base-Base interactions energy: -593.469 where: short stacking energy: -251.663 Base-Backbone interact. energy: 0.140 local terms energy: -270.544381 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 874 Temperature: 1.250000 Total energy: -804.472694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.472694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.649009 (E_RNA) where: Base-Base interactions energy: -541.344 where: short stacking energy: -226.221 Base-Backbone interact. energy: -2.559 local terms energy: -261.745359 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 874 Temperature: 1.300000 Total energy: -764.064577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.064577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.617763 (E_RNA) where: Base-Base interactions energy: -496.868 where: short stacking energy: -197.765 Base-Backbone interact. energy: -0.815 local terms energy: -266.934749 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 874 Temperature: 1.350000 Total energy: -665.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.613329 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -181.610 Base-Backbone interact. energy: 1.839 local terms energy: -248.222888 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 875 Temperature: 0.900000 Total energy: -1251.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.538635 (E_RNA) where: Base-Base interactions energy: -860.003 where: short stacking energy: -383.285 Base-Backbone interact. energy: -1.058 local terms energy: -391.477443 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -79.708 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -117.613 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 875 Temperature: 0.950000 Total energy: -1209.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.085501 (E_RNA) where: Base-Base interactions energy: -834.618 where: short stacking energy: -365.818 Base-Backbone interact. energy: -0.201 local terms energy: -378.266275 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 875 Temperature: 1.000000 Total energy: -1108.854135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.854135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.402855 (E_RNA) where: Base-Base interactions energy: -769.358 where: short stacking energy: -325.973 Base-Backbone interact. energy: 1.056 local terms energy: -341.100572 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 875 Temperature: 1.050000 Total energy: -1029.114519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.879383 (E_RNA) where: Base-Base interactions energy: -690.324 where: short stacking energy: -298.598 Base-Backbone interact. energy: -1.085 local terms energy: -338.470328 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -77.386 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 875 Temperature: 1.100000 Total energy: -1063.315777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.315777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.023312 (E_RNA) where: Base-Base interactions energy: -723.942 where: short stacking energy: -313.417 Base-Backbone interact. energy: 1.735 local terms energy: -341.816062 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -64.273 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 875 Temperature: 1.150000 Total energy: -974.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.110548 (E_RNA) where: Base-Base interactions energy: -663.892 where: short stacking energy: -281.257 Base-Backbone interact. energy: -1.964 local terms energy: -309.254387 where: bonds (distance) C4'-P energy: -64.807 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -91.059 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 875 Temperature: 1.200000 Total energy: -911.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.115848 (E_RNA) where: Base-Base interactions energy: -618.418 where: short stacking energy: -274.543 Base-Backbone interact. energy: 0.281 local terms energy: -294.978995 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -72.955 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 875 Temperature: 1.250000 Total energy: -810.386757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.386757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.429389 (E_RNA) where: Base-Base interactions energy: -514.610 where: short stacking energy: -235.932 Base-Backbone interact. energy: 0.623 local terms energy: -297.442642 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 875 Temperature: 1.300000 Total energy: -749.353969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.353969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.141261 (E_RNA) where: Base-Base interactions energy: -490.635 where: short stacking energy: -213.608 Base-Backbone interact. energy: -3.315 local terms energy: -256.191878 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 875 Temperature: 1.350000 Total energy: -671.796987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.796987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.279734 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -187.268 Base-Backbone interact. energy: -1.759 local terms energy: -238.025911 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 876 Temperature: 0.900000 Total energy: -1246.219672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.219672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.543597 (E_RNA) where: Base-Base interactions energy: -842.014 where: short stacking energy: -366.078 Base-Backbone interact. energy: -1.414 local terms energy: -403.115496 where: bonds (distance) C4'-P energy: -73.281 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -122.147 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 876 Temperature: 0.950000 Total energy: -1218.811294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.811294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.585323 (E_RNA) where: Base-Base interactions energy: -828.956 where: short stacking energy: -365.650 Base-Backbone interact. energy: 0.696 local terms energy: -394.325292 where: bonds (distance) C4'-P energy: -77.543 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -119.099 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 876 Temperature: 1.000000 Total energy: -1086.493858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.493858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.733866 (E_RNA) where: Base-Base interactions energy: -742.481 where: short stacking energy: -316.036 Base-Backbone interact. energy: -2.582 local terms energy: -341.671561 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -72.371 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 876 Temperature: 1.050000 Total energy: -1040.066089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.066089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.901178 (E_RNA) where: Base-Base interactions energy: -718.495 where: short stacking energy: -308.347 Base-Backbone interact. energy: 0.477 local terms energy: -322.882813 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -86.564 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 876 Temperature: 1.100000 Total energy: -1005.173919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.173919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.345270 (E_RNA) where: Base-Base interactions energy: -659.616 where: short stacking energy: -288.395 Base-Backbone interact. energy: -0.238 local terms energy: -346.491769 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 876 Temperature: 1.150000 Total energy: -983.445092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.445092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.149584 (E_RNA) where: Base-Base interactions energy: -685.367 where: short stacking energy: -294.633 Base-Backbone interact. energy: -1.476 local terms energy: -297.306764 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 876 Temperature: 1.200000 Total energy: -888.311167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.311167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.471845 (E_RNA) where: Base-Base interactions energy: -594.954 where: short stacking energy: -237.051 Base-Backbone interact. energy: -1.781 local terms energy: -292.737061 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 876 Temperature: 1.250000 Total energy: -795.438365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.438365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.030001 (E_RNA) where: Base-Base interactions energy: -518.066 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.395 local terms energy: -277.568504 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 876 Temperature: 1.300000 Total energy: -756.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.755970 (E_RNA) where: Base-Base interactions energy: -495.261 where: short stacking energy: -195.297 Base-Backbone interact. energy: -0.161 local terms energy: -261.333936 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 876 Temperature: 1.350000 Total energy: -677.435042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.435042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.293454 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -220.410 Base-Backbone interact. energy: -0.253 local terms energy: -234.838264 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 877 Temperature: 0.900000 Total energy: -1251.378469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.378469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.911121 (E_RNA) where: Base-Base interactions energy: -851.827 where: short stacking energy: -378.801 Base-Backbone interact. energy: -0.794 local terms energy: -399.290167 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -66.082 tors. eta vs tors. theta energy: -117.152 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 877 Temperature: 0.950000 Total energy: -1218.948757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.948757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.161968 (E_RNA) where: Base-Base interactions energy: -826.170 where: short stacking energy: -369.279 Base-Backbone interact. energy: -1.446 local terms energy: -397.546695 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -120.782 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 877 Temperature: 1.000000 Total energy: -1134.807417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.807417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.129442 (E_RNA) where: Base-Base interactions energy: -773.129 where: short stacking energy: -332.666 Base-Backbone interact. energy: -0.404 local terms energy: -361.596078 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -75.425 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 877 Temperature: 1.050000 Total energy: -1042.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.845600 (E_RNA) where: Base-Base interactions energy: -690.499 where: short stacking energy: -321.646 Base-Backbone interact. energy: 1.274 local terms energy: -353.620721 where: bonds (distance) C4'-P energy: -69.236 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -100.382 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 877 Temperature: 1.100000 Total energy: -1019.455077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.455077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.997762 (E_RNA) where: Base-Base interactions energy: -674.907 where: short stacking energy: -289.727 Base-Backbone interact. energy: -0.194 local terms energy: -344.896214 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 877 Temperature: 1.150000 Total energy: -991.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.139001 (E_RNA) where: Base-Base interactions energy: -700.537 where: short stacking energy: -304.888 Base-Backbone interact. energy: -0.943 local terms energy: -290.659260 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -91.993 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 877 Temperature: 1.200000 Total energy: -903.626214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.626214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.756419 (E_RNA) where: Base-Base interactions energy: -604.969 where: short stacking energy: -250.131 Base-Backbone interact. energy: -1.575 local terms energy: -298.212274 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 877 Temperature: 1.250000 Total energy: -807.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.462864 (E_RNA) where: Base-Base interactions energy: -531.588 where: short stacking energy: -213.365 Base-Backbone interact. energy: -2.049 local terms energy: -275.825211 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 877 Temperature: 1.300000 Total energy: -767.902857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.902857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.354786 (E_RNA) where: Base-Base interactions energy: -510.189 where: short stacking energy: -217.097 Base-Backbone interact. energy: -1.376 local terms energy: -256.789843 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 877 Temperature: 1.350000 Total energy: -688.293694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.293694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.095457 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.820 local terms energy: -239.759912 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 878 Temperature: 0.900000 Total energy: -1252.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.281827 (E_RNA) where: Base-Base interactions energy: -858.062 where: short stacking energy: -373.306 Base-Backbone interact. energy: -0.498 local terms energy: -393.721994 where: bonds (distance) C4'-P energy: -71.122 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -83.827 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -118.753 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 878 Temperature: 0.950000 Total energy: -1214.873572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.873572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.787325 (E_RNA) where: Base-Base interactions energy: -829.437 where: short stacking energy: -367.582 Base-Backbone interact. energy: 0.160 local terms energy: -389.510130 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -112.872 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 878 Temperature: 1.000000 Total energy: -1092.743953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.743953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.179260 (E_RNA) where: Base-Base interactions energy: -728.170 where: short stacking energy: -331.303 Base-Backbone interact. energy: 0.351 local terms energy: -365.360513 where: bonds (distance) C4'-P energy: -73.811 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -101.619 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 878 Temperature: 1.050000 Total energy: -1111.840567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.319286 (E_RNA) where: Base-Base interactions energy: -779.199 where: short stacking energy: -321.830 Base-Backbone interact. energy: -0.024 local terms energy: -333.096185 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -94.251 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 878 Temperature: 1.100000 Total energy: -1017.925584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.925584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.231413 (E_RNA) where: Base-Base interactions energy: -691.677 where: short stacking energy: -286.207 Base-Backbone interact. energy: -1.583 local terms energy: -325.971531 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 878 Temperature: 1.150000 Total energy: -1004.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.166221 (E_RNA) where: Base-Base interactions energy: -664.840 where: short stacking energy: -295.842 Base-Backbone interact. energy: -0.879 local terms energy: -339.446515 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -95.432 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 878 Temperature: 1.200000 Total energy: -828.886213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.886213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.415817 (E_RNA) where: Base-Base interactions energy: -559.271 where: short stacking energy: -224.983 Base-Backbone interact. energy: -1.027 local terms energy: -269.117970 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 878 Temperature: 1.250000 Total energy: -854.104943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.104943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.981092 (E_RNA) where: Base-Base interactions energy: -573.975 where: short stacking energy: -238.881 Base-Backbone interact. energy: -2.053 local terms energy: -278.952544 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 878 Temperature: 1.300000 Total energy: -690.706911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.401605 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -195.552 Base-Backbone interact. energy: 0.260 local terms energy: -269.998178 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 878 Temperature: 1.350000 Total energy: -782.281092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.281092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.287154 (E_RNA) where: Base-Base interactions energy: -503.169 where: short stacking energy: -212.237 Base-Backbone interact. energy: -1.343 local terms energy: -278.775589 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 879 Temperature: 0.900000 Total energy: -1246.850846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.850846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.348964 (E_RNA) where: Base-Base interactions energy: -856.711 where: short stacking energy: -371.218 Base-Backbone interact. energy: -0.044 local terms energy: -390.593697 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -78.982 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -121.456 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 879 Temperature: 0.950000 Total energy: -1212.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.008737 (E_RNA) where: Base-Base interactions energy: -809.754 where: short stacking energy: -343.996 Base-Backbone interact. energy: -1.006 local terms energy: -407.249032 where: bonds (distance) C4'-P energy: -78.985 bonds (distance) P-C4' energy: -76.792 flat angles C4'-P-C4' energy: -80.255 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -112.262 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 879 Temperature: 1.000000 Total energy: -1088.500351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.500351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.208875 (E_RNA) where: Base-Base interactions energy: -740.214 where: short stacking energy: -329.202 Base-Backbone interact. energy: -0.276 local terms energy: -348.719101 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -79.327 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -100.883 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 879 Temperature: 1.050000 Total energy: -1103.265593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.265593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.445993 (E_RNA) where: Base-Base interactions energy: -754.045 where: short stacking energy: -313.696 Base-Backbone interact. energy: 1.118 local terms energy: -351.518751 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 879 Temperature: 1.100000 Total energy: -978.091316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.091316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.566566 (E_RNA) where: Base-Base interactions energy: -668.794 where: short stacking energy: -306.631 Base-Backbone interact. energy: 0.973 local terms energy: -310.746264 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 879 Temperature: 1.150000 Total energy: -965.148228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.148228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.699115 (E_RNA) where: Base-Base interactions energy: -664.293 where: short stacking energy: -295.119 Base-Backbone interact. energy: -0.698 local terms energy: -300.707938 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -83.386 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 879 Temperature: 1.200000 Total energy: -821.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.712743 (E_RNA) where: Base-Base interactions energy: -534.706 where: short stacking energy: -257.300 Base-Backbone interact. energy: 1.406 local terms energy: -288.412926 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 879 Temperature: 1.250000 Total energy: -839.682852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.682852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.104072 (E_RNA) where: Base-Base interactions energy: -533.969 where: short stacking energy: -229.882 Base-Backbone interact. energy: -1.087 local terms energy: -305.047810 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 879 Temperature: 1.300000 Total energy: -720.897699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.897699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.601581 (E_RNA) where: Base-Base interactions energy: -477.813 where: short stacking energy: -194.833 Base-Backbone interact. energy: 1.321 local terms energy: -245.109957 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 879 Temperature: 1.350000 Total energy: -703.234494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.234494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.330997 (E_RNA) where: Base-Base interactions energy: -461.869 where: short stacking energy: -214.288 Base-Backbone interact. energy: 1.474 local terms energy: -247.936592 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 880 Temperature: 0.900000 Total energy: -1249.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.611341 (E_RNA) where: Base-Base interactions energy: -865.999 where: short stacking energy: -375.884 Base-Backbone interact. energy: -1.846 local terms energy: -382.766199 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -67.186 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 880 Temperature: 0.950000 Total energy: -1211.952721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.952721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.266113 (E_RNA) where: Base-Base interactions energy: -830.775 where: short stacking energy: -359.250 Base-Backbone interact. energy: 0.388 local terms energy: -384.879504 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -110.052 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 880 Temperature: 1.000000 Total energy: -1121.821725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.821725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.087129 (E_RNA) where: Base-Base interactions energy: -768.041 where: short stacking energy: -312.541 Base-Backbone interact. energy: -1.711 local terms energy: -352.334848 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -95.043 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 880 Temperature: 1.050000 Total energy: -1064.225444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.225444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.864732 (E_RNA) where: Base-Base interactions energy: -729.967 where: short stacking energy: -328.632 Base-Backbone interact. energy: -0.835 local terms energy: -334.062953 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -97.723 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 880 Temperature: 1.100000 Total energy: -990.475459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.475459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.861366 (E_RNA) where: Base-Base interactions energy: -664.627 where: short stacking energy: -272.103 Base-Backbone interact. energy: -0.993 local terms energy: -325.241356 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -84.819 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 880 Temperature: 1.150000 Total energy: -947.151255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.151255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.589560 (E_RNA) where: Base-Base interactions energy: -635.449 where: short stacking energy: -267.759 Base-Backbone interact. energy: 0.850 local terms energy: -312.990082 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 880 Temperature: 1.200000 Total energy: -899.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.201217 (E_RNA) where: Base-Base interactions energy: -592.884 where: short stacking energy: -246.729 Base-Backbone interact. energy: 0.084 local terms energy: -307.401330 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 880 Temperature: 1.250000 Total energy: -816.380483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.380483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.385248 (E_RNA) where: Base-Base interactions energy: -535.054 where: short stacking energy: -229.848 Base-Backbone interact. energy: 0.725 local terms energy: -283.056400 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 880 Temperature: 1.300000 Total energy: -808.373512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.373512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.615183 (E_RNA) where: Base-Base interactions energy: -530.799 where: short stacking energy: -241.612 Base-Backbone interact. energy: -0.986 local terms energy: -278.829586 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 880 Temperature: 1.350000 Total energy: -680.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.359461 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -190.051 Base-Backbone interact. energy: -1.568 local terms energy: -241.021485 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 881 Temperature: 0.900000 Total energy: -1257.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.708711 (E_RNA) where: Base-Base interactions energy: -860.282 where: short stacking energy: -361.050 Base-Backbone interact. energy: -0.003 local terms energy: -397.423727 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -91.163 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -121.272 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 881 Temperature: 0.950000 Total energy: -1220.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.857773 (E_RNA) where: Base-Base interactions energy: -842.636 where: short stacking energy: -360.353 Base-Backbone interact. energy: -1.019 local terms energy: -381.202368 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -117.960 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 881 Temperature: 1.000000 Total energy: -1149.598528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.598528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.199412 (E_RNA) where: Base-Base interactions energy: -777.547 where: short stacking energy: -336.147 Base-Backbone interact. energy: -1.530 local terms energy: -371.121748 where: bonds (distance) C4'-P energy: -69.468 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -104.837 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 881 Temperature: 1.050000 Total energy: -1057.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.774499 (E_RNA) where: Base-Base interactions energy: -730.766 where: short stacking energy: -333.344 Base-Backbone interact. energy: 2.499 local terms energy: -329.507869 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -100.665 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 881 Temperature: 1.100000 Total energy: -965.832208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.832208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.759529 (E_RNA) where: Base-Base interactions energy: -645.604 where: short stacking energy: -282.007 Base-Backbone interact. energy: 0.225 local terms energy: -321.380379 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 881 Temperature: 1.150000 Total energy: -954.767096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.767096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.266178 (E_RNA) where: Base-Base interactions energy: -654.013 where: short stacking energy: -283.275 Base-Backbone interact. energy: 1.769 local terms energy: -303.021795 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 881 Temperature: 1.200000 Total energy: -944.422196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.422196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.637326 (E_RNA) where: Base-Base interactions energy: -622.320 where: short stacking energy: -270.585 Base-Backbone interact. energy: -0.271 local terms energy: -323.046351 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -80.008 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 881 Temperature: 1.250000 Total energy: -858.946367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.946367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.452244 (E_RNA) where: Base-Base interactions energy: -572.606 where: short stacking energy: -237.930 Base-Backbone interact. energy: -0.350 local terms energy: -286.495810 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 881 Temperature: 1.300000 Total energy: -765.130747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.130747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.210973 (E_RNA) where: Base-Base interactions energy: -499.342 where: short stacking energy: -201.139 Base-Backbone interact. energy: 1.159 local terms energy: -268.027209 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 881 Temperature: 1.350000 Total energy: -670.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.801043 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.050 local terms energy: -257.477784 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 882 Temperature: 0.900000 Total energy: -1278.432030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.432030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.072499 (E_RNA) where: Base-Base interactions energy: -879.062 where: short stacking energy: -361.646 Base-Backbone interact. energy: -1.408 local terms energy: -398.602214 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -114.914 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 882 Temperature: 0.950000 Total energy: -1215.435232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.011968 (E_RNA) where: Base-Base interactions energy: -842.626 where: short stacking energy: -361.668 Base-Backbone interact. energy: -0.252 local terms energy: -377.134086 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -117.677 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 882 Temperature: 1.000000 Total energy: -1167.431968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.431968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.229523 (E_RNA) where: Base-Base interactions energy: -800.214 where: short stacking energy: -345.761 Base-Backbone interact. energy: -3.641 local terms energy: -364.373660 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -106.854 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 882 Temperature: 1.050000 Total energy: -1065.080405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.080405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.734977 (E_RNA) where: Base-Base interactions energy: -699.759 where: short stacking energy: -298.518 Base-Backbone interact. energy: -1.491 local terms energy: -364.485049 where: bonds (distance) C4'-P energy: -72.951 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -77.347 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -100.149 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 882 Temperature: 1.100000 Total energy: -967.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.724506 (E_RNA) where: Base-Base interactions energy: -653.568 where: short stacking energy: -286.682 Base-Backbone interact. energy: -2.587 local terms energy: -313.568867 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 882 Temperature: 1.150000 Total energy: -933.843416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.506906 (E_RNA) where: Base-Base interactions energy: -620.380 where: short stacking energy: -296.235 Base-Backbone interact. energy: -0.796 local terms energy: -313.330571 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 882 Temperature: 1.200000 Total energy: -914.744436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.744436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.470659 (E_RNA) where: Base-Base interactions energy: -617.739 where: short stacking energy: -255.630 Base-Backbone interact. energy: 0.938 local terms energy: -298.670174 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 882 Temperature: 1.250000 Total energy: -853.896351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.896351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.837150 (E_RNA) where: Base-Base interactions energy: -576.535 where: short stacking energy: -249.766 Base-Backbone interact. energy: 1.522 local terms energy: -279.823993 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 882 Temperature: 1.300000 Total energy: -747.807511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.807511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.740954 (E_RNA) where: Base-Base interactions energy: -491.419 where: short stacking energy: -223.645 Base-Backbone interact. energy: -0.083 local terms energy: -258.239827 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 882 Temperature: 1.350000 Total energy: -691.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.778300 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -192.888 Base-Backbone interact. energy: -2.113 local terms energy: -248.294309 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 883 Temperature: 0.900000 Total energy: -1269.942436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.942436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.529938 (E_RNA) where: Base-Base interactions energy: -876.584 where: short stacking energy: -371.566 Base-Backbone interact. energy: -1.218 local terms energy: -392.728180 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -117.818 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 883 Temperature: 0.950000 Total energy: -1204.145351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.145351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.875190 (E_RNA) where: Base-Base interactions energy: -824.661 where: short stacking energy: -359.044 Base-Backbone interact. energy: -1.194 local terms energy: -381.020167 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -116.731 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 883 Temperature: 1.000000 Total energy: -1148.033692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.033692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.406893 (E_RNA) where: Base-Base interactions energy: -787.317 where: short stacking energy: -323.802 Base-Backbone interact. energy: -1.161 local terms energy: -359.929170 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -104.399 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 883 Temperature: 1.050000 Total energy: -1075.953738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.953738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.233310 (E_RNA) where: Base-Base interactions energy: -722.649 where: short stacking energy: -315.431 Base-Backbone interact. energy: -1.317 local terms energy: -352.266750 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -81.152 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -101.135 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 883 Temperature: 1.100000 Total energy: -998.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.644059 (E_RNA) where: Base-Base interactions energy: -664.541 where: short stacking energy: -288.433 Base-Backbone interact. energy: -1.850 local terms energy: -333.252957 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 883 Temperature: 1.150000 Total energy: -973.691450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.691450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.051827 (E_RNA) where: Base-Base interactions energy: -661.076 where: short stacking energy: -303.800 Base-Backbone interact. energy: -0.833 local terms energy: -312.142608 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 883 Temperature: 1.200000 Total energy: -900.841814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.841814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.836427 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -262.783 Base-Backbone interact. energy: -1.554 local terms energy: -302.419684 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 883 Temperature: 1.250000 Total energy: -788.092910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.436062 (E_RNA) where: Base-Base interactions energy: -517.864 where: short stacking energy: -231.448 Base-Backbone interact. energy: -0.040 local terms energy: -270.531960 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 883 Temperature: 1.300000 Total energy: -787.831888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.831888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.862675 (E_RNA) where: Base-Base interactions energy: -526.270 where: short stacking energy: -226.659 Base-Backbone interact. energy: 1.403 local terms energy: -263.995612 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 883 Temperature: 1.350000 Total energy: -664.134833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.134833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.640573 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -190.383 Base-Backbone interact. energy: 3.708 local terms energy: -264.686867 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 884 Temperature: 0.900000 Total energy: -1246.205018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.205018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.016780 (E_RNA) where: Base-Base interactions energy: -855.826 where: short stacking energy: -375.254 Base-Backbone interact. energy: -2.097 local terms energy: -390.093487 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -84.814 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -118.368 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 884 Temperature: 0.950000 Total energy: -1238.729294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.729294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.919383 (E_RNA) where: Base-Base interactions energy: -856.835 where: short stacking energy: -373.396 Base-Backbone interact. energy: -1.045 local terms energy: -384.038700 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -82.417 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -118.793 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 884 Temperature: 1.000000 Total energy: -1153.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.945941 (E_RNA) where: Base-Base interactions energy: -804.198 where: short stacking energy: -338.818 Base-Backbone interact. energy: -0.536 local terms energy: -349.212254 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 884 Temperature: 1.050000 Total energy: -1058.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.565629 (E_RNA) where: Base-Base interactions energy: -716.814 where: short stacking energy: -317.551 Base-Backbone interact. energy: -0.834 local terms energy: -340.917371 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 884 Temperature: 1.100000 Total energy: -995.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.852426 (E_RNA) where: Base-Base interactions energy: -659.834 where: short stacking energy: -294.720 Base-Backbone interact. energy: -0.619 local terms energy: -335.399408 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 884 Temperature: 1.150000 Total energy: -943.108065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.108065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.862755 (E_RNA) where: Base-Base interactions energy: -633.410 where: short stacking energy: -276.037 Base-Backbone interact. energy: -1.518 local terms energy: -308.934614 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 884 Temperature: 1.200000 Total energy: -942.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.180186 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -272.628 Base-Backbone interact. energy: -1.980 local terms energy: -340.312633 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -71.757 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -93.098 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 884 Temperature: 1.250000 Total energy: -778.127797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.127797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.632585 (E_RNA) where: Base-Base interactions energy: -516.693 where: short stacking energy: -205.398 Base-Backbone interact. energy: -0.920 local terms energy: -261.019507 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 884 Temperature: 1.300000 Total energy: -779.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.150062 (E_RNA) where: Base-Base interactions energy: -526.822 where: short stacking energy: -214.872 Base-Backbone interact. energy: -1.320 local terms energy: -252.008269 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 884 Temperature: 1.350000 Total energy: -665.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.617441 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.651 local terms energy: -249.139351 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 885 Temperature: 0.900000 Total energy: -1252.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.702990 (E_RNA) where: Base-Base interactions energy: -872.036 where: short stacking energy: -372.634 Base-Backbone interact. energy: -0.487 local terms energy: -382.179425 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -78.281 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -117.725 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 885 Temperature: 0.950000 Total energy: -1209.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.835265 (E_RNA) where: Base-Base interactions energy: -850.525 where: short stacking energy: -359.262 Base-Backbone interact. energy: -2.075 local terms energy: -360.235821 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -106.070 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 885 Temperature: 1.000000 Total energy: -1154.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.897066 (E_RNA) where: Base-Base interactions energy: -767.940 where: short stacking energy: -334.880 Base-Backbone interact. energy: -2.023 local terms energy: -384.934201 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -81.434 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -104.562 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 885 Temperature: 1.050000 Total energy: -1073.145487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.145487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.867639 (E_RNA) where: Base-Base interactions energy: -720.015 where: short stacking energy: -311.597 Base-Backbone interact. energy: -0.153 local terms energy: -353.699164 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 885 Temperature: 1.100000 Total energy: -981.752966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.752966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.979669 (E_RNA) where: Base-Base interactions energy: -646.178 where: short stacking energy: -288.105 Base-Backbone interact. energy: 0.320 local terms energy: -336.121556 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 885 Temperature: 1.150000 Total energy: -982.991791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.991791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.856115 (E_RNA) where: Base-Base interactions energy: -667.251 where: short stacking energy: -295.804 Base-Backbone interact. energy: -0.726 local terms energy: -315.879957 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 885 Temperature: 1.200000 Total energy: -904.334143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.334143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.079506 (E_RNA) where: Base-Base interactions energy: -610.438 where: short stacking energy: -257.537 Base-Backbone interact. energy: -0.048 local terms energy: -294.593214 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 885 Temperature: 1.250000 Total energy: -777.994781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.994781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.248118 (E_RNA) where: Base-Base interactions energy: -505.591 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.534 local terms energy: -273.122993 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 885 Temperature: 1.300000 Total energy: -753.511089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.511089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.667330 (E_RNA) where: Base-Base interactions energy: -523.992 where: short stacking energy: -231.668 Base-Backbone interact. energy: 5.102 local terms energy: -234.777205 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 885 Temperature: 1.350000 Total energy: -683.531922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.531922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.233703 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.825 local terms energy: -246.818259 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 886 Temperature: 0.900000 Total energy: -1241.520135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.520135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.735289 (E_RNA) where: Base-Base interactions energy: -866.923 where: short stacking energy: -360.111 Base-Backbone interact. energy: 0.222 local terms energy: -375.034512 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -83.429 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -120.448 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 886 Temperature: 0.950000 Total energy: -1223.644998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.644998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.371228 (E_RNA) where: Base-Base interactions energy: -856.154 where: short stacking energy: -358.601 Base-Backbone interact. energy: 1.218 local terms energy: -372.434493 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 886 Temperature: 1.000000 Total energy: -1160.079567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.079567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.604091 (E_RNA) where: Base-Base interactions energy: -816.706 where: short stacking energy: -328.898 Base-Backbone interact. energy: -1.415 local terms energy: -342.483006 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -104.771 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 886 Temperature: 1.050000 Total energy: -1080.956119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.956119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.548972 (E_RNA) where: Base-Base interactions energy: -718.635 where: short stacking energy: -300.470 Base-Backbone interact. energy: -0.312 local terms energy: -362.602051 where: bonds (distance) C4'-P energy: -67.334 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -100.219 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 886 Temperature: 1.100000 Total energy: -1031.380556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.380556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.084473 (E_RNA) where: Base-Base interactions energy: -699.483 where: short stacking energy: -290.534 Base-Backbone interact. energy: -1.196 local terms energy: -331.405126 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 886 Temperature: 1.150000 Total energy: -954.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.443899 (E_RNA) where: Base-Base interactions energy: -615.751 where: short stacking energy: -278.875 Base-Backbone interact. energy: -0.563 local terms energy: -339.129789 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -87.636 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 886 Temperature: 1.200000 Total energy: -916.062638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.062638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.665045 (E_RNA) where: Base-Base interactions energy: -632.494 where: short stacking energy: -273.285 Base-Backbone interact. energy: 3.319 local terms energy: -287.489904 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 886 Temperature: 1.250000 Total energy: -795.232243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.232243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.445873 (E_RNA) where: Base-Base interactions energy: -525.121 where: short stacking energy: -229.764 Base-Backbone interact. energy: -0.763 local terms energy: -272.561605 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 886 Temperature: 1.300000 Total energy: -761.991017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.991017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.755989 (E_RNA) where: Base-Base interactions energy: -511.363 where: short stacking energy: -213.346 Base-Backbone interact. energy: -1.296 local terms energy: -250.096202 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 886 Temperature: 1.350000 Total energy: -645.452299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.452299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.360294 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -173.045 Base-Backbone interact. energy: 1.231 local terms energy: -236.203657 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 887 Temperature: 0.900000 Total energy: -1227.791177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.791177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.451587 (E_RNA) where: Base-Base interactions energy: -842.593 where: short stacking energy: -356.197 Base-Backbone interact. energy: 0.651 local terms energy: -387.509678 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -80.766 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -111.211 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 887 Temperature: 0.950000 Total energy: -1241.946187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.946187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.034408 (E_RNA) where: Base-Base interactions energy: -858.259 where: short stacking energy: -355.534 Base-Backbone interact. energy: -3.297 local terms energy: -384.478986 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 887 Temperature: 1.000000 Total energy: -1149.687679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.687679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.603352 (E_RNA) where: Base-Base interactions energy: -794.006 where: short stacking energy: -315.263 Base-Backbone interact. energy: -0.120 local terms energy: -356.477442 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -98.991 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 887 Temperature: 1.050000 Total energy: -1073.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.733385 (E_RNA) where: Base-Base interactions energy: -729.788 where: short stacking energy: -314.765 Base-Backbone interact. energy: -0.089 local terms energy: -343.857104 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -94.379 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 887 Temperature: 1.100000 Total energy: -1028.163875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.163875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.694380 (E_RNA) where: Base-Base interactions energy: -693.804 where: short stacking energy: -289.887 Base-Backbone interact. energy: -1.087 local terms energy: -333.802535 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -93.443 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 887 Temperature: 1.150000 Total energy: -943.819207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.819207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.515633 (E_RNA) where: Base-Base interactions energy: -627.376 where: short stacking energy: -277.195 Base-Backbone interact. energy: -0.519 local terms energy: -316.620809 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -71.402 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 887 Temperature: 1.200000 Total energy: -903.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.464594 (E_RNA) where: Base-Base interactions energy: -613.892 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.961 local terms energy: -288.610864 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 887 Temperature: 1.250000 Total energy: -861.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.291010 (E_RNA) where: Base-Base interactions energy: -565.355 where: short stacking energy: -246.286 Base-Backbone interact. energy: -1.155 local terms energy: -295.780849 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 887 Temperature: 1.300000 Total energy: -772.087970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.087970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.106090 (E_RNA) where: Base-Base interactions energy: -516.912 where: short stacking energy: -226.883 Base-Backbone interact. energy: 2.634 local terms energy: -258.827772 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 887 Temperature: 1.350000 Total energy: -661.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.500583 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -170.795 Base-Backbone interact. energy: 0.412 local terms energy: -244.246263 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 888 Temperature: 0.900000 Total energy: -1261.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.928330 (E_RNA) where: Base-Base interactions energy: -856.860 where: short stacking energy: -359.855 Base-Backbone interact. energy: -1.215 local terms energy: -403.853306 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -76.240 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -115.919 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 888 Temperature: 0.950000 Total energy: -1220.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.294704 (E_RNA) where: Base-Base interactions energy: -835.248 where: short stacking energy: -352.526 Base-Backbone interact. energy: -1.022 local terms energy: -387.024322 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -117.670 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 888 Temperature: 1.000000 Total energy: -1133.398270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.398270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.662916 (E_RNA) where: Base-Base interactions energy: -790.094 where: short stacking energy: -328.135 Base-Backbone interact. energy: -0.358 local terms energy: -343.211324 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -75.641 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -101.925 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 888 Temperature: 1.050000 Total energy: -1050.748016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.748016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.290417 (E_RNA) where: Base-Base interactions energy: -701.518 where: short stacking energy: -306.639 Base-Backbone interact. energy: -0.663 local terms energy: -349.109837 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 888 Temperature: 1.100000 Total energy: -1051.740440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.740440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.474638 (E_RNA) where: Base-Base interactions energy: -706.341 where: short stacking energy: -299.752 Base-Backbone interact. energy: -0.681 local terms energy: -345.452246 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -98.481 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 888 Temperature: 1.150000 Total energy: -961.092861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.092861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.522105 (E_RNA) where: Base-Base interactions energy: -620.758 where: short stacking energy: -277.792 Base-Backbone interact. energy: -0.991 local terms energy: -340.773716 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 888 Temperature: 1.200000 Total energy: -941.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.507047 (E_RNA) where: Base-Base interactions energy: -628.352 where: short stacking energy: -275.789 Base-Backbone interact. energy: -0.431 local terms energy: -312.724304 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 888 Temperature: 1.250000 Total energy: -877.583591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.583591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.288074 (E_RNA) where: Base-Base interactions energy: -582.761 where: short stacking energy: -245.367 Base-Backbone interact. energy: 0.080 local terms energy: -296.607029 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 888 Temperature: 1.300000 Total energy: -697.483908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.483908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.143876 (E_RNA) where: Base-Base interactions energy: -464.496 where: short stacking energy: -209.735 Base-Backbone interact. energy: 0.812 local terms energy: -234.459904 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 888 Temperature: 1.350000 Total energy: -733.327308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.327308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.389772 (E_RNA) where: Base-Base interactions energy: -504.342 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.349 local terms energy: -229.698761 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 889 Temperature: 0.900000 Total energy: -1246.147000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.147000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.723464 (E_RNA) where: Base-Base interactions energy: -856.519 where: short stacking energy: -369.654 Base-Backbone interact. energy: -1.664 local terms energy: -388.539624 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -80.299 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 889 Temperature: 0.950000 Total energy: -1197.400788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.400788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.852398 (E_RNA) where: Base-Base interactions energy: -818.496 where: short stacking energy: -362.447 Base-Backbone interact. energy: -0.088 local terms energy: -382.268731 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -114.960 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 889 Temperature: 1.000000 Total energy: -1146.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.528516 (E_RNA) where: Base-Base interactions energy: -793.552 where: short stacking energy: -331.775 Base-Backbone interact. energy: 0.175 local terms energy: -354.151934 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -52.002 tors. eta vs tors. theta energy: -100.753 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 889 Temperature: 1.050000 Total energy: -1051.388312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.388312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.727958 (E_RNA) where: Base-Base interactions energy: -708.730 where: short stacking energy: -316.038 Base-Backbone interact. energy: -1.532 local terms energy: -341.465738 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -101.586 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 889 Temperature: 1.100000 Total energy: -1032.738580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.738580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.284539 (E_RNA) where: Base-Base interactions energy: -696.366 where: short stacking energy: -311.101 Base-Backbone interact. energy: -1.909 local terms energy: -335.009496 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 889 Temperature: 1.150000 Total energy: -973.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.358928 (E_RNA) where: Base-Base interactions energy: -649.535 where: short stacking energy: -287.361 Base-Backbone interact. energy: -1.461 local terms energy: -322.362572 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 889 Temperature: 1.200000 Total energy: -926.399861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.399861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.591561 (E_RNA) where: Base-Base interactions energy: -629.864 where: short stacking energy: -271.134 Base-Backbone interact. energy: -0.201 local terms energy: -296.526758 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 889 Temperature: 1.250000 Total energy: -840.686537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.686537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.727194 (E_RNA) where: Base-Base interactions energy: -556.179 where: short stacking energy: -241.188 Base-Backbone interact. energy: -0.745 local terms energy: -284.803000 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -72.055 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 889 Temperature: 1.300000 Total energy: -742.501807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.501807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821198 (E_RNA) where: Base-Base interactions energy: -481.265 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.340 local terms energy: -262.215220 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 889 Temperature: 1.350000 Total energy: -738.798440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.798440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.354639 (E_RNA) where: Base-Base interactions energy: -493.557 where: short stacking energy: -209.813 Base-Backbone interact. energy: 0.207 local terms energy: -246.004692 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 890 Temperature: 0.900000 Total energy: -1241.254980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.254980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.503485 (E_RNA) where: Base-Base interactions energy: -858.914 where: short stacking energy: -370.617 Base-Backbone interact. energy: -1.310 local terms energy: -381.279676 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -113.477 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 890 Temperature: 0.950000 Total energy: -1238.419515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.419515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.337964 (E_RNA) where: Base-Base interactions energy: -853.751 where: short stacking energy: -361.208 Base-Backbone interact. energy: 0.462 local terms energy: -390.048705 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -62.518 tors. eta vs tors. theta energy: -117.563 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 890 Temperature: 1.000000 Total energy: -1147.897895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.897895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.379635 (E_RNA) where: Base-Base interactions energy: -795.163 where: short stacking energy: -327.882 Base-Backbone interact. energy: -2.385 local terms energy: -350.831472 where: bonds (distance) C4'-P energy: -71.154 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -102.936 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 890 Temperature: 1.050000 Total energy: -1036.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.262222 (E_RNA) where: Base-Base interactions energy: -698.380 where: short stacking energy: -301.905 Base-Backbone interact. energy: -0.219 local terms energy: -338.663009 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -91.687 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 890 Temperature: 1.100000 Total energy: -1037.724297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.724297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.725685 (E_RNA) where: Base-Base interactions energy: -696.371 where: short stacking energy: -318.692 Base-Backbone interact. energy: -0.099 local terms energy: -342.255808 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -71.050 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -56.355 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 890 Temperature: 1.150000 Total energy: -963.069874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.069874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.879434 (E_RNA) where: Base-Base interactions energy: -641.735 where: short stacking energy: -282.143 Base-Backbone interact. energy: -0.156 local terms energy: -321.988926 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 890 Temperature: 1.200000 Total energy: -913.609798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.609798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.223724 (E_RNA) where: Base-Base interactions energy: -632.692 where: short stacking energy: -267.347 Base-Backbone interact. energy: -1.800 local terms energy: -280.731751 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 890 Temperature: 1.250000 Total energy: -791.986364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.986364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.691223 (E_RNA) where: Base-Base interactions energy: -516.725 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.427 local terms energy: -275.538839 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 890 Temperature: 1.300000 Total energy: -746.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.279688 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -220.397 Base-Backbone interact. energy: 0.085 local terms energy: -240.049959 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 890 Temperature: 1.350000 Total energy: -687.812855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.812855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.877702 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -207.880 Base-Backbone interact. energy: -2.428 local terms energy: -237.893775 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 891 Temperature: 0.900000 Total energy: -1247.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.735278 (E_RNA) where: Base-Base interactions energy: -857.214 where: short stacking energy: -358.895 Base-Backbone interact. energy: -1.232 local terms energy: -389.289559 where: bonds (distance) C4'-P energy: -74.083 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -113.738 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 891 Temperature: 0.950000 Total energy: -1226.015962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.015962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.426968 (E_RNA) where: Base-Base interactions energy: -847.575 where: short stacking energy: -360.207 Base-Backbone interact. energy: -0.687 local terms energy: -384.165779 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -117.877 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 891 Temperature: 1.000000 Total energy: -1117.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.598430 (E_RNA) where: Base-Base interactions energy: -775.520 where: short stacking energy: -317.960 Base-Backbone interact. energy: -0.130 local terms energy: -341.948733 where: bonds (distance) C4'-P energy: -61.150 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -96.067 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 891 Temperature: 1.050000 Total energy: -1046.131477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.309680 (E_RNA) where: Base-Base interactions energy: -703.157 where: short stacking energy: -321.066 Base-Backbone interact. energy: 1.397 local terms energy: -344.549434 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -95.219 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 891 Temperature: 1.100000 Total energy: -988.880848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.880848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.582423 (E_RNA) where: Base-Base interactions energy: -670.291 where: short stacking energy: -282.995 Base-Backbone interact. energy: -0.761 local terms energy: -318.529523 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 891 Temperature: 1.150000 Total energy: -961.359436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.359436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.706727 (E_RNA) where: Base-Base interactions energy: -654.718 where: short stacking energy: -285.029 Base-Backbone interact. energy: -2.004 local terms energy: -304.985189 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 891 Temperature: 1.200000 Total energy: -905.603859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.603859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.578069 (E_RNA) where: Base-Base interactions energy: -604.969 where: short stacking energy: -267.478 Base-Backbone interact. energy: -1.723 local terms energy: -299.886012 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 891 Temperature: 1.250000 Total energy: -795.995647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.762203 (E_RNA) where: Base-Base interactions energy: -508.211 where: short stacking energy: -216.920 Base-Backbone interact. energy: 1.368 local terms energy: -289.919396 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 891 Temperature: 1.300000 Total energy: -753.193148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.193148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.709028 (E_RNA) where: Base-Base interactions energy: -499.627 where: short stacking energy: -213.671 Base-Backbone interact. energy: 1.851 local terms energy: -255.932547 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 891 Temperature: 1.350000 Total energy: -672.809923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.809923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.812295 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.954 local terms energy: -249.010585 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 892 Temperature: 0.900000 Total energy: -1239.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.685473 (E_RNA) where: Base-Base interactions energy: -863.426 where: short stacking energy: -366.968 Base-Backbone interact. energy: 2.922 local terms energy: -380.181378 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -79.478 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -110.643 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 892 Temperature: 0.950000 Total energy: -1229.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.150970 (E_RNA) where: Base-Base interactions energy: -839.813 where: short stacking energy: -368.372 Base-Backbone interact. energy: 1.388 local terms energy: -393.725928 where: bonds (distance) C4'-P energy: -72.228 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -117.048 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 892 Temperature: 1.000000 Total energy: -1132.880072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.880072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.287975 (E_RNA) where: Base-Base interactions energy: -774.425 where: short stacking energy: -343.205 Base-Backbone interact. energy: -0.837 local terms energy: -358.026048 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -66.094 flat angles C4'-P-C4' energy: -74.905 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -99.106 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 892 Temperature: 1.050000 Total energy: -1083.235195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.870854 (E_RNA) where: Base-Base interactions energy: -745.067 where: short stacking energy: -299.730 Base-Backbone interact. energy: -0.566 local terms energy: -338.238517 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 892 Temperature: 1.100000 Total energy: -963.756681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.756681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.374706 (E_RNA) where: Base-Base interactions energy: -631.604 where: short stacking energy: -271.433 Base-Backbone interact. energy: -0.412 local terms energy: -335.358758 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 892 Temperature: 1.150000 Total energy: -976.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.143184 (E_RNA) where: Base-Base interactions energy: -653.441 where: short stacking energy: -286.265 Base-Backbone interact. energy: 1.049 local terms energy: -325.750648 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -76.378 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -89.816 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 892 Temperature: 1.200000 Total energy: -888.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.198265 (E_RNA) where: Base-Base interactions energy: -586.204 where: short stacking energy: -276.612 Base-Backbone interact. energy: -1.410 local terms energy: -303.584478 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -87.349 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 892 Temperature: 1.250000 Total energy: -808.210574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.210574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.389782 (E_RNA) where: Base-Base interactions energy: -534.254 where: short stacking energy: -230.471 Base-Backbone interact. energy: 2.179 local terms energy: -277.315142 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 892 Temperature: 1.300000 Total energy: -712.437805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.437805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.348323 (E_RNA) where: Base-Base interactions energy: -468.031 where: short stacking energy: -197.046 Base-Backbone interact. energy: 3.377 local terms energy: -249.694799 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 892 Temperature: 1.350000 Total energy: -754.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.562921 (E_RNA) where: Base-Base interactions energy: -494.285 where: short stacking energy: -199.587 Base-Backbone interact. energy: -0.729 local terms energy: -260.548931 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 893 Temperature: 0.900000 Total energy: -1241.339515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.339515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.679427 (E_RNA) where: Base-Base interactions energy: -857.276 where: short stacking energy: -377.194 Base-Backbone interact. energy: -0.589 local terms energy: -383.814837 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -115.563 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 893 Temperature: 0.950000 Total energy: -1238.083772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.083772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.485369 (E_RNA) where: Base-Base interactions energy: -860.951 where: short stacking energy: -366.450 Base-Backbone interact. energy: 0.482 local terms energy: -381.016508 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -56.950 tors. eta vs tors. theta energy: -116.210 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 893 Temperature: 1.000000 Total energy: -1133.112046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.112046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.525368 (E_RNA) where: Base-Base interactions energy: -778.658 where: short stacking energy: -313.495 Base-Backbone interact. energy: -1.266 local terms energy: -353.601833 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 893 Temperature: 1.050000 Total energy: -1063.830299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.830299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.549036 (E_RNA) where: Base-Base interactions energy: -724.560 where: short stacking energy: -312.172 Base-Backbone interact. energy: -1.737 local terms energy: -338.252682 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 893 Temperature: 1.100000 Total energy: -943.781931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.781931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.833940 (E_RNA) where: Base-Base interactions energy: -627.499 where: short stacking energy: -265.781 Base-Backbone interact. energy: -1.147 local terms energy: -316.188170 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 893 Temperature: 1.150000 Total energy: -965.861426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.861426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.130123 (E_RNA) where: Base-Base interactions energy: -650.741 where: short stacking energy: -285.214 Base-Backbone interact. energy: 0.036 local terms energy: -317.425693 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 893 Temperature: 1.200000 Total energy: -906.366998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.366998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.932908 (E_RNA) where: Base-Base interactions energy: -620.956 where: short stacking energy: -284.624 Base-Backbone interact. energy: -1.750 local terms energy: -284.226618 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 893 Temperature: 1.250000 Total energy: -830.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.936813 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -225.560 Base-Backbone interact. energy: -0.737 local terms energy: -300.514662 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 893 Temperature: 1.300000 Total energy: -687.797706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.797706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.226289 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -180.435 Base-Backbone interact. energy: 1.020 local terms energy: -276.406499 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 893 Temperature: 1.350000 Total energy: -731.374029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.374029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.606696 (E_RNA) where: Base-Base interactions energy: -476.438 where: short stacking energy: -205.767 Base-Backbone interact. energy: -1.660 local terms energy: -254.508597 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 894 Temperature: 0.900000 Total energy: -1259.321759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.321759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.261075 (E_RNA) where: Base-Base interactions energy: -856.999 where: short stacking energy: -370.420 Base-Backbone interact. energy: -1.089 local terms energy: -402.173802 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -114.477 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 894 Temperature: 0.950000 Total energy: -1217.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.610253 (E_RNA) where: Base-Base interactions energy: -842.245 where: short stacking energy: -353.266 Base-Backbone interact. energy: -1.195 local terms energy: -374.170206 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -114.043 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 894 Temperature: 1.000000 Total energy: -1128.690444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.690444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.999620 (E_RNA) where: Base-Base interactions energy: -771.102 where: short stacking energy: -309.949 Base-Backbone interact. energy: -1.624 local terms energy: -356.273463 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -81.404 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -91.806 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 894 Temperature: 1.050000 Total energy: -1068.851732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.851732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.982843 (E_RNA) where: Base-Base interactions energy: -741.772 where: short stacking energy: -319.141 Base-Backbone interact. energy: -2.198 local terms energy: -326.013323 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 894 Temperature: 1.100000 Total energy: -970.819989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.819989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.242957 (E_RNA) where: Base-Base interactions energy: -651.661 where: short stacking energy: -282.324 Base-Backbone interact. energy: -1.345 local terms energy: -318.237678 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 894 Temperature: 1.150000 Total energy: -954.009101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.009101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.444595 (E_RNA) where: Base-Base interactions energy: -636.139 where: short stacking energy: -283.067 Base-Backbone interact. energy: -0.829 local terms energy: -317.476284 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -83.549 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 894 Temperature: 1.200000 Total energy: -942.347475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.347475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.995219 (E_RNA) where: Base-Base interactions energy: -622.976 where: short stacking energy: -279.420 Base-Backbone interact. energy: -0.605 local terms energy: -319.414245 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 894 Temperature: 1.250000 Total energy: -820.251184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.251184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.076233 (E_RNA) where: Base-Base interactions energy: -527.000 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.468 local terms energy: -293.608361 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -79.615 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 894 Temperature: 1.300000 Total energy: -768.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.051419 (E_RNA) where: Base-Base interactions energy: -491.702 where: short stacking energy: -213.948 Base-Backbone interact. energy: -2.054 local terms energy: -275.295932 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 894 Temperature: 1.350000 Total energy: -685.946859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.946859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374549 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -195.135 Base-Backbone interact. energy: -0.527 local terms energy: -251.721244 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 895 Temperature: 0.900000 Total energy: -1258.095367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.095367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.614078 (E_RNA) where: Base-Base interactions energy: -865.565 where: short stacking energy: -371.861 Base-Backbone interact. energy: -1.399 local terms energy: -395.650303 where: bonds (distance) C4'-P energy: -76.584 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -115.966 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 895 Temperature: 0.950000 Total energy: -1222.931962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.931962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.786746 (E_RNA) where: Base-Base interactions energy: -837.896 where: short stacking energy: -349.400 Base-Backbone interact. energy: -1.053 local terms energy: -384.837070 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 895 Temperature: 1.000000 Total energy: -1143.897092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.897092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.337564 (E_RNA) where: Base-Base interactions energy: -779.136 where: short stacking energy: -339.244 Base-Backbone interact. energy: 0.872 local terms energy: -366.073200 where: bonds (distance) C4'-P energy: -71.906 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 895 Temperature: 1.050000 Total energy: -1081.462147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.462147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.320480 (E_RNA) where: Base-Base interactions energy: -770.169 where: short stacking energy: -328.107 Base-Backbone interact. energy: 1.463 local terms energy: -313.614442 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 895 Temperature: 1.100000 Total energy: -978.651212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.651212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.727492 (E_RNA) where: Base-Base interactions energy: -655.688 where: short stacking energy: -285.451 Base-Backbone interact. energy: -0.028 local terms energy: -324.011553 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -73.504 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -83.829 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 895 Temperature: 1.150000 Total energy: -957.685460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.685460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.039416 (E_RNA) where: Base-Base interactions energy: -640.138 where: short stacking energy: -266.397 Base-Backbone interact. energy: 0.711 local terms energy: -318.612857 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -73.122 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 895 Temperature: 1.200000 Total energy: -927.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.938496 (E_RNA) where: Base-Base interactions energy: -618.301 where: short stacking energy: -264.858 Base-Backbone interact. energy: 0.436 local terms energy: -311.074355 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -74.139 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 895 Temperature: 1.250000 Total energy: -831.557070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.557070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.133762 (E_RNA) where: Base-Base interactions energy: -541.641 where: short stacking energy: -236.477 Base-Backbone interact. energy: -0.850 local terms energy: -289.642512 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 895 Temperature: 1.300000 Total energy: -787.603977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.603977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.206438 (E_RNA) where: Base-Base interactions energy: -525.513 where: short stacking energy: -232.063 Base-Backbone interact. energy: 0.973 local terms energy: -263.666045 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 895 Temperature: 1.350000 Total energy: -655.458192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.458192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.187354 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.483 local terms energy: -247.896862 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 896 Temperature: 0.900000 Total energy: -1245.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.775972 (E_RNA) where: Base-Base interactions energy: -849.434 where: short stacking energy: -342.963 Base-Backbone interact. energy: -0.702 local terms energy: -397.640277 where: bonds (distance) C4'-P energy: -75.970 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -79.658 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -104.243 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 896 Temperature: 0.950000 Total energy: -1221.888688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.888688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.022635 (E_RNA) where: Base-Base interactions energy: -836.673 where: short stacking energy: -355.116 Base-Backbone interact. energy: -2.151 local terms energy: -385.198507 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -73.953 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -114.978 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 896 Temperature: 1.000000 Total energy: -1144.467149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.467149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.140830 (E_RNA) where: Base-Base interactions energy: -783.354 where: short stacking energy: -325.540 Base-Backbone interact. energy: -1.262 local terms energy: -360.525183 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -100.840 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 896 Temperature: 1.050000 Total energy: -1055.417980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.417980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.928803 (E_RNA) where: Base-Base interactions energy: -701.080 where: short stacking energy: -299.965 Base-Backbone interact. energy: -2.058 local terms energy: -352.791172 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 896 Temperature: 1.100000 Total energy: -980.928778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.928778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.421810 (E_RNA) where: Base-Base interactions energy: -673.152 where: short stacking energy: -285.169 Base-Backbone interact. energy: -0.573 local terms energy: -307.696168 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -70.402 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -81.103 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 896 Temperature: 1.150000 Total energy: -975.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.202113 (E_RNA) where: Base-Base interactions energy: -650.380 where: short stacking energy: -273.720 Base-Backbone interact. energy: -1.257 local terms energy: -324.564828 where: bonds (distance) C4'-P energy: -74.248 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 896 Temperature: 1.200000 Total energy: -923.331115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.331115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.360826 (E_RNA) where: Base-Base interactions energy: -634.920 where: short stacking energy: -273.352 Base-Backbone interact. energy: 2.038 local terms energy: -291.478617 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -76.785 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 896 Temperature: 1.250000 Total energy: -794.889413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.889413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.866945 (E_RNA) where: Base-Base interactions energy: -539.489 where: short stacking energy: -240.428 Base-Backbone interact. energy: -1.154 local terms energy: -255.223785 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 896 Temperature: 1.300000 Total energy: -767.489574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.489574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.495385 (E_RNA) where: Base-Base interactions energy: -504.182 where: short stacking energy: -222.995 Base-Backbone interact. energy: -1.162 local terms energy: -263.151178 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 896 Temperature: 1.350000 Total energy: -714.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.425816 (E_RNA) where: Base-Base interactions energy: -467.938 where: short stacking energy: -198.485 Base-Backbone interact. energy: 0.813 local terms energy: -249.300271 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 897 Temperature: 0.900000 Total energy: -1258.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.380329 (E_RNA) where: Base-Base interactions energy: -872.936 where: short stacking energy: -357.584 Base-Backbone interact. energy: -1.924 local terms energy: -387.521117 where: bonds (distance) C4'-P energy: -83.380 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -80.961 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -107.130 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 897 Temperature: 0.950000 Total energy: -1231.606803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.606803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.146160 (E_RNA) where: Base-Base interactions energy: -852.205 where: short stacking energy: -373.734 Base-Backbone interact. energy: -0.950 local terms energy: -378.990511 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -114.242 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 897 Temperature: 1.000000 Total energy: -1123.692352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.692352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.217787 (E_RNA) where: Base-Base interactions energy: -778.976 where: short stacking energy: -317.180 Base-Backbone interact. energy: -1.586 local terms energy: -343.656174 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -98.424 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 897 Temperature: 1.050000 Total energy: -1034.765019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.765019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.802319 (E_RNA) where: Base-Base interactions energy: -692.132 where: short stacking energy: -302.787 Base-Backbone interact. energy: -0.309 local terms energy: -343.361667 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -97.109 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 897 Temperature: 1.100000 Total energy: -1011.761684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.761684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.921154 (E_RNA) where: Base-Base interactions energy: -689.649 where: short stacking energy: -309.275 Base-Backbone interact. energy: -1.003 local terms energy: -322.268967 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 897 Temperature: 1.150000 Total energy: -951.856097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.856097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.011089 (E_RNA) where: Base-Base interactions energy: -664.145 where: short stacking energy: -280.894 Base-Backbone interact. energy: -0.931 local terms energy: -287.934739 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 897 Temperature: 1.200000 Total energy: -899.247207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.247207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.856624 (E_RNA) where: Base-Base interactions energy: -613.431 where: short stacking energy: -256.790 Base-Backbone interact. energy: -0.731 local terms energy: -285.694549 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 897 Temperature: 1.250000 Total energy: -805.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.144599 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -222.295 Base-Backbone interact. energy: -0.979 local terms energy: -273.819096 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 897 Temperature: 1.300000 Total energy: -769.648847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.648847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.205599 (E_RNA) where: Base-Base interactions energy: -515.391 where: short stacking energy: -226.208 Base-Backbone interact. energy: -0.032 local terms energy: -255.782315 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 897 Temperature: 1.350000 Total energy: -704.661669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.661669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.441965 (E_RNA) where: Base-Base interactions energy: -458.769 where: short stacking energy: -196.743 Base-Backbone interact. energy: -2.063 local terms energy: -245.610258 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 898 Temperature: 0.900000 Total energy: -1266.513322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.513322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.033107 (E_RNA) where: Base-Base interactions energy: -889.164 where: short stacking energy: -370.540 Base-Backbone interact. energy: -2.047 local terms energy: -376.822727 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -112.894 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 898 Temperature: 0.950000 Total energy: -1236.044408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.044408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.004572 (E_RNA) where: Base-Base interactions energy: -847.997 where: short stacking energy: -355.724 Base-Backbone interact. energy: 0.326 local terms energy: -389.333262 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -71.910 flat angles C4'-P-C4' energy: -82.592 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -111.144 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 898 Temperature: 1.000000 Total energy: -1120.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.854857 (E_RNA) where: Base-Base interactions energy: -763.281 where: short stacking energy: -315.033 Base-Backbone interact. energy: -1.614 local terms energy: -355.959681 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -73.842 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 898 Temperature: 1.050000 Total energy: -1066.469008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.469008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.947265 (E_RNA) where: Base-Base interactions energy: -728.553 where: short stacking energy: -306.989 Base-Backbone interact. energy: -0.339 local terms energy: -338.054900 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -99.863 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 898 Temperature: 1.100000 Total energy: -1029.516091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.516091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.242250 (E_RNA) where: Base-Base interactions energy: -698.072 where: short stacking energy: -312.402 Base-Backbone interact. energy: 0.115 local terms energy: -332.285389 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 898 Temperature: 1.150000 Total energy: -983.820825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.820825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.150984 (E_RNA) where: Base-Base interactions energy: -656.279 where: short stacking energy: -288.411 Base-Backbone interact. energy: 2.030 local terms energy: -330.901502 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 898 Temperature: 1.200000 Total energy: -920.138640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.138640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.864231 (E_RNA) where: Base-Base interactions energy: -634.011 where: short stacking energy: -272.022 Base-Backbone interact. energy: 0.686 local terms energy: -287.538761 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 898 Temperature: 1.250000 Total energy: -785.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.151104 (E_RNA) where: Base-Base interactions energy: -510.005 where: short stacking energy: -226.763 Base-Backbone interact. energy: -0.981 local terms energy: -276.164879 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 898 Temperature: 1.300000 Total energy: -759.946469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.946469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.864976 (E_RNA) where: Base-Base interactions energy: -493.560 where: short stacking energy: -225.058 Base-Backbone interact. energy: -0.605 local terms energy: -266.699780 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 898 Temperature: 1.350000 Total energy: -712.420728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.196019 (E_RNA) where: Base-Base interactions energy: -461.354 where: short stacking energy: -196.178 Base-Backbone interact. energy: -0.497 local terms energy: -251.344634 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 899 Temperature: 0.900000 Total energy: -1245.553493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.935858 (E_RNA) where: Base-Base interactions energy: -855.412 where: short stacking energy: -356.192 Base-Backbone interact. energy: -1.347 local terms energy: -391.177449 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -77.225 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -111.523 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 899 Temperature: 0.950000 Total energy: -1242.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.154498 (E_RNA) where: Base-Base interactions energy: -865.316 where: short stacking energy: -347.516 Base-Backbone interact. energy: -2.556 local terms energy: -375.282749 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -76.970 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 899 Temperature: 1.000000 Total energy: -1133.242187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.242187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.777831 (E_RNA) where: Base-Base interactions energy: -775.563 where: short stacking energy: -321.232 Base-Backbone interact. energy: -0.003 local terms energy: -358.211170 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 899 Temperature: 1.050000 Total energy: -1035.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.436513 (E_RNA) where: Base-Base interactions energy: -706.833 where: short stacking energy: -281.577 Base-Backbone interact. energy: -0.834 local terms energy: -328.769279 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -86.774 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 899 Temperature: 1.100000 Total energy: -1015.059468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.059468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.423623 (E_RNA) where: Base-Base interactions energy: -680.005 where: short stacking energy: -293.943 Base-Backbone interact. energy: -1.085 local terms energy: -334.333735 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -87.435 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 899 Temperature: 1.150000 Total energy: -967.971211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.971211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.591829 (E_RNA) where: Base-Base interactions energy: -663.838 where: short stacking energy: -290.510 Base-Backbone interact. energy: 1.453 local terms energy: -306.206786 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 899 Temperature: 1.200000 Total energy: -904.231399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.714199 (E_RNA) where: Base-Base interactions energy: -603.718 where: short stacking energy: -262.963 Base-Backbone interact. energy: -3.072 local terms energy: -297.924626 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 899 Temperature: 1.250000 Total energy: -782.357134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.357134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.527846 (E_RNA) where: Base-Base interactions energy: -508.716 where: short stacking energy: -232.490 Base-Backbone interact. energy: -1.577 local terms energy: -273.234776 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 899 Temperature: 1.300000 Total energy: -727.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.970419 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -216.439 Base-Backbone interact. energy: -1.014 local terms energy: -268.392326 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 899 Temperature: 1.350000 Total energy: -699.390615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.390615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.410160 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.987 local terms energy: -263.739946 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 900 Temperature: 0.900000 Total energy: -1253.499603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.499603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.288982 (E_RNA) where: Base-Base interactions energy: -864.284 where: short stacking energy: -370.360 Base-Backbone interact. energy: -0.455 local terms energy: -389.550033 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -117.742 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 900 Temperature: 0.950000 Total energy: -1236.610055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.610055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.236582 (E_RNA) where: Base-Base interactions energy: -858.353 where: short stacking energy: -358.517 Base-Backbone interact. energy: 0.456 local terms energy: -383.340146 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 900 Temperature: 1.000000 Total energy: -1135.938423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.938423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.520295 (E_RNA) where: Base-Base interactions energy: -792.225 where: short stacking energy: -325.585 Base-Backbone interact. energy: -0.467 local terms energy: -343.828455 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -93.654 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 900 Temperature: 1.050000 Total energy: -1069.669641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.669641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.991454 (E_RNA) where: Base-Base interactions energy: -712.269 where: short stacking energy: -313.044 Base-Backbone interact. energy: -1.116 local terms energy: -356.606521 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -70.047 flat angles C4'-P-C4' energy: -72.332 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -100.709 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 900 Temperature: 1.100000 Total energy: -1020.613907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.613907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.111923 (E_RNA) where: Base-Base interactions energy: -696.403 where: short stacking energy: -302.051 Base-Backbone interact. energy: 0.181 local terms energy: -324.889741 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -94.157 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 900 Temperature: 1.150000 Total energy: -947.642952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.642952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.772180 (E_RNA) where: Base-Base interactions energy: -632.195 where: short stacking energy: -281.242 Base-Backbone interact. energy: 1.354 local terms energy: -316.931134 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 900 Temperature: 1.200000 Total energy: -911.328971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.328971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.722362 (E_RNA) where: Base-Base interactions energy: -609.085 where: short stacking energy: -250.898 Base-Backbone interact. energy: 0.110 local terms energy: -302.747341 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 900 Temperature: 1.250000 Total energy: -821.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.018678 (E_RNA) where: Base-Base interactions energy: -526.482 where: short stacking energy: -220.116 Base-Backbone interact. energy: 3.886 local terms energy: -299.422691 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 900 Temperature: 1.300000 Total energy: -710.875701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.875701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497541 (E_RNA) where: Base-Base interactions energy: -472.595 where: short stacking energy: -206.721 Base-Backbone interact. energy: -2.433 local terms energy: -236.469885 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 900 Temperature: 1.350000 Total energy: -694.844865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.844865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.670012 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -206.850 Base-Backbone interact. energy: 1.069 local terms energy: -266.042805 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 901 Temperature: 0.900000 Total energy: -1238.412995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.412995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.972112 (E_RNA) where: Base-Base interactions energy: -852.345 where: short stacking energy: -357.408 Base-Backbone interact. energy: -1.899 local terms energy: -384.727802 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -116.330 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 901 Temperature: 0.950000 Total energy: -1237.270910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.270910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.636211 (E_RNA) where: Base-Base interactions energy: -864.232 where: short stacking energy: -372.007 Base-Backbone interact. energy: -1.240 local terms energy: -376.164120 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -111.789 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 901 Temperature: 1.000000 Total energy: -1133.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.523286 (E_RNA) where: Base-Base interactions energy: -800.392 where: short stacking energy: -338.320 Base-Backbone interact. energy: 1.351 local terms energy: -334.483198 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 901 Temperature: 1.050000 Total energy: -1048.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.214092 (E_RNA) where: Base-Base interactions energy: -703.818 where: short stacking energy: -312.501 Base-Backbone interact. energy: -1.859 local terms energy: -343.537189 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -92.515 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 901 Temperature: 1.100000 Total energy: -1002.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.322216 (E_RNA) where: Base-Base interactions energy: -654.646 where: short stacking energy: -283.729 Base-Backbone interact. energy: -1.040 local terms energy: -347.636572 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -95.244 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 901 Temperature: 1.150000 Total energy: -927.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.774693 (E_RNA) where: Base-Base interactions energy: -618.662 where: short stacking energy: -277.694 Base-Backbone interact. energy: -1.112 local terms energy: -309.000811 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 901 Temperature: 1.200000 Total energy: -918.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.531954 (E_RNA) where: Base-Base interactions energy: -617.221 where: short stacking energy: -264.405 Base-Backbone interact. energy: -0.929 local terms energy: -300.382367 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 901 Temperature: 1.250000 Total energy: -723.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.030921 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -204.790 Base-Backbone interact. energy: 0.006 local terms energy: -281.460593 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 901 Temperature: 1.300000 Total energy: -781.344296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.344296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.043547 (E_RNA) where: Base-Base interactions energy: -510.980 where: short stacking energy: -227.400 Base-Backbone interact. energy: -0.820 local terms energy: -270.244351 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 901 Temperature: 1.350000 Total energy: -669.653331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.653331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.825992 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -196.007 Base-Backbone interact. energy: -1.869 local terms energy: -241.979857 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 902 Temperature: 0.900000 Total energy: -1240.442891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.939702 (E_RNA) where: Base-Base interactions energy: -858.652 where: short stacking energy: -352.920 Base-Backbone interact. energy: 0.798 local terms energy: -385.085601 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -115.911 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 902 Temperature: 0.950000 Total energy: -1234.006982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.006982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.466514 (E_RNA) where: Base-Base interactions energy: -856.288 where: short stacking energy: -371.186 Base-Backbone interact. energy: -0.951 local terms energy: -377.227901 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -117.888 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 902 Temperature: 1.000000 Total energy: -1175.168698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.168698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.729620 (E_RNA) where: Base-Base interactions energy: -814.466 where: short stacking energy: -325.557 Base-Backbone interact. energy: -1.195 local terms energy: -361.067997 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 902 Temperature: 1.050000 Total energy: -1048.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.827840 (E_RNA) where: Base-Base interactions energy: -707.317 where: short stacking energy: -281.325 Base-Backbone interact. energy: 0.399 local terms energy: -342.910687 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 902 Temperature: 1.100000 Total energy: -1012.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.429161 (E_RNA) where: Base-Base interactions energy: -675.068 where: short stacking energy: -299.741 Base-Backbone interact. energy: -1.143 local terms energy: -337.218768 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -90.938 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 902 Temperature: 1.150000 Total energy: -957.847543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.589234 (E_RNA) where: Base-Base interactions energy: -643.987 where: short stacking energy: -287.028 Base-Backbone interact. energy: -1.495 local terms energy: -313.107140 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 902 Temperature: 1.200000 Total energy: -922.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.861561 (E_RNA) where: Base-Base interactions energy: -618.670 where: short stacking energy: -285.846 Base-Backbone interact. energy: -0.192 local terms energy: -305.000301 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -84.352 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 902 Temperature: 1.250000 Total energy: -735.830810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.830810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.256057 (E_RNA) where: Base-Base interactions energy: -462.492 where: short stacking energy: -204.783 Base-Backbone interact. energy: -1.179 local terms energy: -272.584978 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 902 Temperature: 1.300000 Total energy: -768.051707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.051707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.070869 (E_RNA) where: Base-Base interactions energy: -496.306 where: short stacking energy: -200.035 Base-Backbone interact. energy: -1.866 local terms energy: -270.898904 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -71.804 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 902 Temperature: 1.350000 Total energy: -689.501774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.501774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.596014 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.593 local terms energy: -250.361849 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 903 Temperature: 0.900000 Total energy: -1235.690037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.690037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.943298 (E_RNA) where: Base-Base interactions energy: -855.815 where: short stacking energy: -356.589 Base-Backbone interact. energy: 0.079 local terms energy: -381.207226 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -62.399 tors. eta vs tors. theta energy: -110.581 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 903 Temperature: 0.950000 Total energy: -1222.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.728982 (E_RNA) where: Base-Base interactions energy: -830.477 where: short stacking energy: -343.454 Base-Backbone interact. energy: -1.067 local terms energy: -391.184870 where: bonds (distance) C4'-P energy: -74.673 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -111.776 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 903 Temperature: 1.000000 Total energy: -1154.409196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.409196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.040531 (E_RNA) where: Base-Base interactions energy: -802.366 where: short stacking energy: -325.335 Base-Backbone interact. energy: -2.252 local terms energy: -350.422696 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -106.155 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 903 Temperature: 1.050000 Total energy: -1046.149977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.149977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.659210 (E_RNA) where: Base-Base interactions energy: -698.839 where: short stacking energy: -314.317 Base-Backbone interact. energy: -0.524 local terms energy: -347.296080 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -96.498 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 903 Temperature: 1.100000 Total energy: -1021.411577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.411577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.398781 (E_RNA) where: Base-Base interactions energy: -680.985 where: short stacking energy: -295.795 Base-Backbone interact. energy: -1.039 local terms energy: -340.374668 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 903 Temperature: 1.150000 Total energy: -968.411027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.411027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.818960 (E_RNA) where: Base-Base interactions energy: -645.919 where: short stacking energy: -280.848 Base-Backbone interact. energy: -2.346 local terms energy: -320.554262 where: bonds (distance) C4'-P energy: -68.795 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 903 Temperature: 1.200000 Total energy: -927.517217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.321911 (E_RNA) where: Base-Base interactions energy: -624.897 where: short stacking energy: -269.765 Base-Backbone interact. energy: -0.159 local terms energy: -303.265836 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 903 Temperature: 1.250000 Total energy: -850.828146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.169408 (E_RNA) where: Base-Base interactions energy: -559.685 where: short stacking energy: -230.999 Base-Backbone interact. energy: 2.231 local terms energy: -293.715064 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 903 Temperature: 1.300000 Total energy: -685.175996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.175996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.114313 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -189.556 Base-Backbone interact. energy: 1.574 local terms energy: -244.779793 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 903 Temperature: 1.350000 Total energy: -692.125643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.125643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.549269 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -184.000 Base-Backbone interact. energy: 2.186 local terms energy: -268.713972 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -75.476 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 904 Temperature: 0.900000 Total energy: -1269.872959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.872959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.564323 (E_RNA) where: Base-Base interactions energy: -879.074 where: short stacking energy: -375.492 Base-Backbone interact. energy: -0.930 local terms energy: -390.559872 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -59.046 tors. eta vs tors. theta energy: -112.881 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 904 Temperature: 0.950000 Total energy: -1228.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.530441 (E_RNA) where: Base-Base interactions energy: -847.033 where: short stacking energy: -373.535 Base-Backbone interact. energy: -0.223 local terms energy: -383.274445 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -111.601 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 904 Temperature: 1.000000 Total energy: -1133.459288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.459288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.224395 (E_RNA) where: Base-Base interactions energy: -800.637 where: short stacking energy: -330.475 Base-Backbone interact. energy: -1.769 local terms energy: -331.818008 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -98.566 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 904 Temperature: 1.050000 Total energy: -1010.359593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.359593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.011324 (E_RNA) where: Base-Base interactions energy: -699.117 where: short stacking energy: -301.160 Base-Backbone interact. energy: -1.205 local terms energy: -310.689582 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -76.483 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 904 Temperature: 1.100000 Total energy: -1030.318574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.318574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.873457 (E_RNA) where: Base-Base interactions energy: -702.112 where: short stacking energy: -300.102 Base-Backbone interact. energy: -0.077 local terms energy: -328.684326 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -92.877 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 904 Temperature: 1.150000 Total energy: -962.789868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.180510 (E_RNA) where: Base-Base interactions energy: -650.514 where: short stacking energy: -290.253 Base-Backbone interact. energy: 0.223 local terms energy: -312.890038 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 904 Temperature: 1.200000 Total energy: -917.153429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.153429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.465213 (E_RNA) where: Base-Base interactions energy: -606.168 where: short stacking energy: -253.315 Base-Backbone interact. energy: -0.807 local terms energy: -311.490552 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 904 Temperature: 1.250000 Total energy: -831.304518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.304518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.876351 (E_RNA) where: Base-Base interactions energy: -568.861 where: short stacking energy: -241.221 Base-Backbone interact. energy: 1.535 local terms energy: -264.550234 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 904 Temperature: 1.300000 Total energy: -715.572595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.572595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289167 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -190.558 Base-Backbone interact. energy: -2.010 local terms energy: -274.469426 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 904 Temperature: 1.350000 Total energy: -692.320606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.320606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.140787 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -191.113 Base-Backbone interact. energy: 0.113 local terms energy: -246.822086 where: bonds (distance) C4'-P energy: -65.844 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 905 Temperature: 0.900000 Total energy: -1248.832101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.832101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.699434 (E_RNA) where: Base-Base interactions energy: -860.986 where: short stacking energy: -366.424 Base-Backbone interact. energy: -1.653 local terms energy: -387.059788 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -85.424 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -111.113 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 905 Temperature: 0.950000 Total energy: -1214.290390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.290390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.046992 (E_RNA) where: Base-Base interactions energy: -837.266 where: short stacking energy: -351.799 Base-Backbone interact. energy: 0.379 local terms energy: -379.159746 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -109.350 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 905 Temperature: 1.000000 Total energy: -1112.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.314773 (E_RNA) where: Base-Base interactions energy: -764.662 where: short stacking energy: -309.341 Base-Backbone interact. energy: -1.048 local terms energy: -347.604719 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 905 Temperature: 1.050000 Total energy: -1027.270802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.270802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.063790 (E_RNA) where: Base-Base interactions energy: -692.941 where: short stacking energy: -302.583 Base-Backbone interact. energy: -0.785 local terms energy: -334.338428 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 905 Temperature: 1.100000 Total energy: -1007.026809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.026809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.144101 (E_RNA) where: Base-Base interactions energy: -663.995 where: short stacking energy: -293.830 Base-Backbone interact. energy: -0.416 local terms energy: -342.732562 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -94.634 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 905 Temperature: 1.150000 Total energy: -919.653190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.653190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.144342 (E_RNA) where: Base-Base interactions energy: -610.975 where: short stacking energy: -268.557 Base-Backbone interact. energy: -0.434 local terms energy: -308.735819 where: bonds (distance) C4'-P energy: -68.365 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 905 Temperature: 1.200000 Total energy: -933.306369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.306369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.204007 (E_RNA) where: Base-Base interactions energy: -629.628 where: short stacking energy: -288.857 Base-Backbone interact. energy: 4.985 local terms energy: -309.561162 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 905 Temperature: 1.250000 Total energy: -832.960323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.960323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.452365 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -240.985 Base-Backbone interact. energy: -0.365 local terms energy: -279.599589 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 905 Temperature: 1.300000 Total energy: -691.875614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.875614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.042250 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -184.270 Base-Backbone interact. energy: 0.998 local terms energy: -255.724719 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 905 Temperature: 1.350000 Total energy: -688.397123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.397123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.644158 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -187.807 Base-Backbone interact. energy: -0.565 local terms energy: -255.428920 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 906 Temperature: 0.900000 Total energy: -1220.917940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.917940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.657443 (E_RNA) where: Base-Base interactions energy: -841.061 where: short stacking energy: -355.523 Base-Backbone interact. energy: -0.308 local terms energy: -381.287832 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -109.997 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 906 Temperature: 0.950000 Total energy: -1215.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.990739 (E_RNA) where: Base-Base interactions energy: -844.547 where: short stacking energy: -343.186 Base-Backbone interact. energy: -1.833 local terms energy: -372.610337 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -118.330 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 906 Temperature: 1.000000 Total energy: -1118.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.839143 (E_RNA) where: Base-Base interactions energy: -776.953 where: short stacking energy: -309.682 Base-Backbone interact. energy: -1.481 local terms energy: -341.405121 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 906 Temperature: 1.050000 Total energy: -1052.925216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.925216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.185846 (E_RNA) where: Base-Base interactions energy: -696.263 where: short stacking energy: -308.982 Base-Backbone interact. energy: -0.616 local terms energy: -356.306858 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -78.157 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 906 Temperature: 1.100000 Total energy: -1039.886552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.886552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.434019 (E_RNA) where: Base-Base interactions energy: -681.686 where: short stacking energy: -296.531 Base-Backbone interact. energy: -0.939 local terms energy: -357.808288 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -93.644 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 906 Temperature: 1.150000 Total energy: -950.462557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.462557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.166319 (E_RNA) where: Base-Base interactions energy: -632.977 where: short stacking energy: -261.901 Base-Backbone interact. energy: -0.183 local terms energy: -318.006125 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -80.768 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 906 Temperature: 1.200000 Total energy: -968.563509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.563509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.870076 (E_RNA) where: Base-Base interactions energy: -657.129 where: short stacking energy: -271.833 Base-Backbone interact. energy: -1.797 local terms energy: -309.944054 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -87.016 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 906 Temperature: 1.250000 Total energy: -803.473947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.473947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.325030 (E_RNA) where: Base-Base interactions energy: -511.083 where: short stacking energy: -226.768 Base-Backbone interact. energy: 2.285 local terms energy: -295.526833 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 906 Temperature: 1.300000 Total energy: -701.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942113 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -198.315 Base-Backbone interact. energy: -0.817 local terms energy: -263.417929 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 906 Temperature: 1.350000 Total energy: -697.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.385985 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.667 local terms energy: -266.346499 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 907 Temperature: 0.900000 Total energy: -1247.105712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.105712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.259108 (E_RNA) where: Base-Base interactions energy: -865.302 where: short stacking energy: -348.133 Base-Backbone interact. energy: -1.061 local terms energy: -381.896277 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -78.871 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -113.086 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 907 Temperature: 0.950000 Total energy: -1232.135676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.135676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.971186 (E_RNA) where: Base-Base interactions energy: -852.910 where: short stacking energy: -365.671 Base-Backbone interact. energy: 0.229 local terms energy: -380.290636 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -113.966 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 907 Temperature: 1.000000 Total energy: -1120.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.961637 (E_RNA) where: Base-Base interactions energy: -782.523 where: short stacking energy: -341.549 Base-Backbone interact. energy: -0.533 local terms energy: -338.905732 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 907 Temperature: 1.050000 Total energy: -1000.856181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.856181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.863262 (E_RNA) where: Base-Base interactions energy: -679.807 where: short stacking energy: -304.544 Base-Backbone interact. energy: 0.647 local terms energy: -322.702714 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 907 Temperature: 1.100000 Total energy: -1032.492282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.492282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.213474 (E_RNA) where: Base-Base interactions energy: -710.767 where: short stacking energy: -325.855 Base-Backbone interact. energy: -1.671 local terms energy: -320.776020 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -101.064 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 907 Temperature: 1.150000 Total energy: -948.452163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.452163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.391378 (E_RNA) where: Base-Base interactions energy: -645.925 where: short stacking energy: -282.256 Base-Backbone interact. energy: 1.170 local terms energy: -304.636555 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 907 Temperature: 1.200000 Total energy: -941.309169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.309169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.750563 (E_RNA) where: Base-Base interactions energy: -631.519 where: short stacking energy: -287.787 Base-Backbone interact. energy: -0.435 local terms energy: -310.796651 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 907 Temperature: 1.250000 Total energy: -796.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.230507 (E_RNA) where: Base-Base interactions energy: -525.177 where: short stacking energy: -226.030 Base-Backbone interact. energy: -1.502 local terms energy: -270.551664 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 907 Temperature: 1.300000 Total energy: -738.998022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.998022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.600284 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -229.860 Base-Backbone interact. energy: -0.513 local terms energy: -271.560701 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 907 Temperature: 1.350000 Total energy: -665.088445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.088445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.663007 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -182.160 Base-Backbone interact. energy: 0.088 local terms energy: -260.914988 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 908 Temperature: 0.900000 Total energy: -1254.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.912055 (E_RNA) where: Base-Base interactions energy: -865.311 where: short stacking energy: -369.047 Base-Backbone interact. energy: -1.643 local terms energy: -389.957933 where: bonds (distance) C4'-P energy: -67.955 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -120.871 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 908 Temperature: 0.950000 Total energy: -1224.799932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.799932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.139434 (E_RNA) where: Base-Base interactions energy: -850.925 where: short stacking energy: -353.567 Base-Backbone interact. energy: -1.009 local terms energy: -374.205448 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 908 Temperature: 1.000000 Total energy: -1102.554586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.554586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.948149 (E_RNA) where: Base-Base interactions energy: -751.970 where: short stacking energy: -322.782 Base-Backbone interact. energy: -1.280 local terms energy: -349.697639 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 908 Temperature: 1.050000 Total energy: -1037.121440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.121440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.115456 (E_RNA) where: Base-Base interactions energy: -690.031 where: short stacking energy: -305.323 Base-Backbone interact. energy: -1.304 local terms energy: -346.780423 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -80.069 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 908 Temperature: 1.100000 Total energy: -1055.299916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.299916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.592192 (E_RNA) where: Base-Base interactions energy: -717.298 where: short stacking energy: -297.361 Base-Backbone interact. energy: -1.575 local terms energy: -337.718690 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 908 Temperature: 1.150000 Total energy: -954.287270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.287270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.715331 (E_RNA) where: Base-Base interactions energy: -645.577 where: short stacking energy: -282.324 Base-Backbone interact. energy: -0.187 local terms energy: -308.951323 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 908 Temperature: 1.200000 Total energy: -950.675159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.675159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.047082 (E_RNA) where: Base-Base interactions energy: -658.161 where: short stacking energy: -298.586 Base-Backbone interact. energy: -1.107 local terms energy: -291.778395 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -85.540 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 908 Temperature: 1.250000 Total energy: -741.626783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.626783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.595520 (E_RNA) where: Base-Base interactions energy: -479.733 where: short stacking energy: -223.971 Base-Backbone interact. energy: -0.364 local terms energy: -265.498944 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 908 Temperature: 1.300000 Total energy: -697.749007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.749007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.162395 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -193.586 Base-Backbone interact. energy: 0.061 local terms energy: -273.939240 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 908 Temperature: 1.350000 Total energy: -683.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.114079 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -198.048 Base-Backbone interact. energy: -0.960 local terms energy: -259.294634 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 909 Temperature: 0.900000 Total energy: -1261.695927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.695927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.918401 (E_RNA) where: Base-Base interactions energy: -859.397 where: short stacking energy: -384.487 Base-Backbone interact. energy: -0.965 local terms energy: -403.556291 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -118.986 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 909 Temperature: 0.950000 Total energy: -1239.556938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.556938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.751983 (E_RNA) where: Base-Base interactions energy: -847.901 where: short stacking energy: -358.531 Base-Backbone interact. energy: -1.465 local terms energy: -392.385994 where: bonds (distance) C4'-P energy: -74.409 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -112.043 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 909 Temperature: 1.000000 Total energy: -1092.549070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.549070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.070314 (E_RNA) where: Base-Base interactions energy: -732.974 where: short stacking energy: -303.767 Base-Backbone interact. energy: -0.807 local terms energy: -359.289047 where: bonds (distance) C4'-P energy: -70.149 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 909 Temperature: 1.050000 Total energy: -1065.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.754143 (E_RNA) where: Base-Base interactions energy: -721.645 where: short stacking energy: -304.799 Base-Backbone interact. energy: -0.305 local terms energy: -343.803619 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 909 Temperature: 1.100000 Total energy: -1009.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.704353 (E_RNA) where: Base-Base interactions energy: -661.419 where: short stacking energy: -305.746 Base-Backbone interact. energy: -1.825 local terms energy: -347.460240 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 909 Temperature: 1.150000 Total energy: -980.212029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.212029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.596702 (E_RNA) where: Base-Base interactions energy: -673.958 where: short stacking energy: -281.449 Base-Backbone interact. energy: 3.962 local terms energy: -310.600726 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -87.737 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 909 Temperature: 1.200000 Total energy: -925.977562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.111495 (E_RNA) where: Base-Base interactions energy: -629.168 where: short stacking energy: -260.353 Base-Backbone interact. energy: -1.310 local terms energy: -296.633704 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 909 Temperature: 1.250000 Total energy: -763.939068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.939068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.812719 (E_RNA) where: Base-Base interactions energy: -503.190 where: short stacking energy: -223.171 Base-Backbone interact. energy: 3.030 local terms energy: -264.652223 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 909 Temperature: 1.300000 Total energy: -700.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.080737 (E_RNA) where: Base-Base interactions energy: -454.945 where: short stacking energy: -208.412 Base-Backbone interact. energy: -1.305 local terms energy: -244.831053 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 909 Temperature: 1.350000 Total energy: -669.576834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.576834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.782661 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -174.204 Base-Backbone interact. energy: -1.676 local terms energy: -237.641487 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 910 Temperature: 0.900000 Total energy: -1241.723964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.723964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.341868 (E_RNA) where: Base-Base interactions energy: -851.614 where: short stacking energy: -356.346 Base-Backbone interact. energy: 0.034 local terms energy: -391.761814 where: bonds (distance) C4'-P energy: -73.503 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -80.117 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 910 Temperature: 0.950000 Total energy: -1219.861751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.861751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.028114 (E_RNA) where: Base-Base interactions energy: -848.269 where: short stacking energy: -354.885 Base-Backbone interact. energy: -2.317 local terms energy: -371.441839 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -115.811 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 910 Temperature: 1.000000 Total energy: -1117.068237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.068237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.484337 (E_RNA) where: Base-Base interactions energy: -769.620 where: short stacking energy: -340.031 Base-Backbone interact. energy: -1.179 local terms energy: -347.685509 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -105.160 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 910 Temperature: 1.050000 Total energy: -1035.679280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.679280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.570759 (E_RNA) where: Base-Base interactions energy: -699.628 where: short stacking energy: -298.006 Base-Backbone interact. energy: -1.471 local terms energy: -335.471781 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 910 Temperature: 1.100000 Total energy: -1000.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.784279 (E_RNA) where: Base-Base interactions energy: -666.501 where: short stacking energy: -296.294 Base-Backbone interact. energy: -1.063 local terms energy: -333.220200 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 910 Temperature: 1.150000 Total energy: -964.798570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.798570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.331779 (E_RNA) where: Base-Base interactions energy: -638.858 where: short stacking energy: -286.826 Base-Backbone interact. energy: -0.998 local terms energy: -325.475486 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -95.730 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 910 Temperature: 1.200000 Total energy: -927.044627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.008958 (E_RNA) where: Base-Base interactions energy: -631.422 where: short stacking energy: -272.955 Base-Backbone interact. energy: 1.221 local terms energy: -297.808013 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 910 Temperature: 1.250000 Total energy: -760.295756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.295756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.167416 (E_RNA) where: Base-Base interactions energy: -498.291 where: short stacking energy: -211.325 Base-Backbone interact. energy: 0.194 local terms energy: -263.070284 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 910 Temperature: 1.300000 Total energy: -697.468154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.468154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.534948 (E_RNA) where: Base-Base interactions energy: -463.329 where: short stacking energy: -184.990 Base-Backbone interact. energy: 5.489 local terms energy: -242.694271 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 910 Temperature: 1.350000 Total energy: -678.554933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.554933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.248147 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -195.775 Base-Backbone interact. energy: -1.727 local terms energy: -248.739261 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 911 Temperature: 0.900000 Total energy: -1237.107829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.107829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.581548 (E_RNA) where: Base-Base interactions energy: -856.485 where: short stacking energy: -371.498 Base-Backbone interact. energy: -1.968 local terms energy: -379.127844 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -81.283 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -112.248 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 911 Temperature: 0.950000 Total energy: -1227.926088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.926088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.251908 (E_RNA) where: Base-Base interactions energy: -849.823 where: short stacking energy: -368.443 Base-Backbone interact. energy: -1.256 local terms energy: -378.172782 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -108.345 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 911 Temperature: 1.000000 Total energy: -1120.538078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.538078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.153132 (E_RNA) where: Base-Base interactions energy: -751.234 where: short stacking energy: -344.059 Base-Backbone interact. energy: -1.001 local terms energy: -368.918657 where: bonds (distance) C4'-P energy: -64.744 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -106.019 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 911 Temperature: 1.050000 Total energy: -1051.359754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.065156 (E_RNA) where: Base-Base interactions energy: -703.986 where: short stacking energy: -306.146 Base-Backbone interact. energy: -2.469 local terms energy: -345.609921 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 911 Temperature: 1.100000 Total energy: -980.303424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.303424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.131550 (E_RNA) where: Base-Base interactions energy: -681.637 where: short stacking energy: -296.193 Base-Backbone interact. energy: -0.072 local terms energy: -299.422606 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 911 Temperature: 1.150000 Total energy: -972.658862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.658862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.221004 (E_RNA) where: Base-Base interactions energy: -655.935 where: short stacking energy: -283.588 Base-Backbone interact. energy: -0.957 local terms energy: -316.328878 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 911 Temperature: 1.200000 Total energy: -883.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.282673 (E_RNA) where: Base-Base interactions energy: -573.493 where: short stacking energy: -249.768 Base-Backbone interact. energy: -0.489 local terms energy: -311.301546 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 911 Temperature: 1.250000 Total energy: -776.866071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.345436 (E_RNA) where: Base-Base interactions energy: -503.268 where: short stacking energy: -219.660 Base-Backbone interact. energy: -1.190 local terms energy: -272.887469 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 911 Temperature: 1.300000 Total energy: -727.440244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.440244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.849669 (E_RNA) where: Base-Base interactions energy: -464.835 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.893 local terms energy: -263.121639 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 911 Temperature: 1.350000 Total energy: -637.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.786760 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -163.177 Base-Backbone interact. energy: -1.467 local terms energy: -223.334139 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 912 Temperature: 0.900000 Total energy: -1230.058655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.058655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.612716 (E_RNA) where: Base-Base interactions energy: -838.269 where: short stacking energy: -359.686 Base-Backbone interact. energy: 2.903 local terms energy: -395.246710 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -59.100 tors. eta vs tors. theta energy: -111.465 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 912 Temperature: 0.950000 Total energy: -1215.788868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.788868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.089869 (E_RNA) where: Base-Base interactions energy: -840.220 where: short stacking energy: -345.844 Base-Backbone interact. energy: -0.979 local terms energy: -375.890494 where: bonds (distance) C4'-P energy: -71.523 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 912 Temperature: 1.000000 Total energy: -1088.756950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.756950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.416362 (E_RNA) where: Base-Base interactions energy: -740.417 where: short stacking energy: -316.296 Base-Backbone interact. energy: -0.425 local terms energy: -348.573463 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -92.424 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 912 Temperature: 1.050000 Total energy: -1074.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.425520 (E_RNA) where: Base-Base interactions energy: -716.977 where: short stacking energy: -310.075 Base-Backbone interact. energy: -0.549 local terms energy: -356.899026 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -96.653 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 912 Temperature: 1.100000 Total energy: -995.064755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.064755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.809803 (E_RNA) where: Base-Base interactions energy: -668.647 where: short stacking energy: -312.561 Base-Backbone interact. energy: -1.206 local terms energy: -325.956262 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -86.206 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 912 Temperature: 1.150000 Total energy: -1017.829039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.829039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.529756 (E_RNA) where: Base-Base interactions energy: -684.591 where: short stacking energy: -298.000 Base-Backbone interact. energy: -0.885 local terms energy: -333.053939 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -89.064 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 912 Temperature: 1.200000 Total energy: -899.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.604526 (E_RNA) where: Base-Base interactions energy: -603.705 where: short stacking energy: -259.615 Base-Backbone interact. energy: 2.843 local terms energy: -298.742037 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 912 Temperature: 1.250000 Total energy: -781.381567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.381567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.921132 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.237 local terms energy: -256.936798 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 912 Temperature: 1.300000 Total energy: -706.391315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.391315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.749576 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -192.112 Base-Backbone interact. energy: 1.113 local terms energy: -257.606126 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 912 Temperature: 1.350000 Total energy: -683.350140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.325478 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -188.708 Base-Backbone interact. energy: 3.133 local terms energy: -254.861700 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 913 Temperature: 0.900000 Total energy: -1248.331719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.331719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.598636 (E_RNA) where: Base-Base interactions energy: -850.142 where: short stacking energy: -366.804 Base-Backbone interact. energy: -1.670 local terms energy: -396.786009 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -122.018 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 913 Temperature: 0.950000 Total energy: -1235.942805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.761236 (E_RNA) where: Base-Base interactions energy: -851.751 where: short stacking energy: -365.270 Base-Backbone interact. energy: 0.026 local terms energy: -385.036315 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -117.531 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 913 Temperature: 1.000000 Total energy: -1082.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.883671 (E_RNA) where: Base-Base interactions energy: -725.271 where: short stacking energy: -329.310 Base-Backbone interact. energy: -1.252 local terms energy: -356.360536 where: bonds (distance) C4'-P energy: -68.915 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -95.720 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 913 Temperature: 1.050000 Total energy: -1060.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.013148 (E_RNA) where: Base-Base interactions energy: -716.950 where: short stacking energy: -309.756 Base-Backbone interact. energy: 3.180 local terms energy: -347.242579 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -89.555 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 913 Temperature: 1.100000 Total energy: -998.402163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.402163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.162124 (E_RNA) where: Base-Base interactions energy: -654.968 where: short stacking energy: -300.221 Base-Backbone interact. energy: -0.611 local terms energy: -343.583653 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -72.080 flat angles C4'-P-C4' energy: -78.226 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 913 Temperature: 1.150000 Total energy: -968.737748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.737748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.248812 (E_RNA) where: Base-Base interactions energy: -663.352 where: short stacking energy: -268.263 Base-Backbone interact. energy: -0.364 local terms energy: -305.533091 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -78.895 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 913 Temperature: 1.200000 Total energy: -908.639838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.639838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.657406 (E_RNA) where: Base-Base interactions energy: -615.924 where: short stacking energy: -275.567 Base-Backbone interact. energy: -0.865 local terms energy: -292.868635 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 913 Temperature: 1.250000 Total energy: -824.041111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.041111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.357017 (E_RNA) where: Base-Base interactions energy: -547.118 where: short stacking energy: -240.436 Base-Backbone interact. energy: -0.777 local terms energy: -278.462508 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 913 Temperature: 1.300000 Total energy: -691.112450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542120 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -193.500 Base-Backbone interact. energy: -2.390 local terms energy: -253.694089 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 913 Temperature: 1.350000 Total energy: -683.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.588390 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -164.341 Base-Backbone interact. energy: 1.520 local terms energy: -259.582848 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 914 Temperature: 0.900000 Total energy: -1242.471456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.471456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.884134 (E_RNA) where: Base-Base interactions energy: -865.140 where: short stacking energy: -371.852 Base-Backbone interact. energy: -0.434 local terms energy: -378.310435 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -114.711 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 914 Temperature: 0.950000 Total energy: -1216.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.798396 (E_RNA) where: Base-Base interactions energy: -831.961 where: short stacking energy: -340.543 Base-Backbone interact. energy: 0.376 local terms energy: -385.214078 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -72.992 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -58.477 tors. eta vs tors. theta energy: -105.638 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 914 Temperature: 1.000000 Total energy: -1112.269428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.269428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.397434 (E_RNA) where: Base-Base interactions energy: -765.046 where: short stacking energy: -316.706 Base-Backbone interact. energy: -2.587 local terms energy: -344.764713 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -77.814 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 914 Temperature: 1.050000 Total energy: -1067.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.026222 (E_RNA) where: Base-Base interactions energy: -716.195 where: short stacking energy: -319.216 Base-Backbone interact. energy: -0.710 local terms energy: -351.120885 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -75.885 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -100.258 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 914 Temperature: 1.100000 Total energy: -1029.731208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.731208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.226947 (E_RNA) where: Base-Base interactions energy: -698.082 where: short stacking energy: -294.558 Base-Backbone interact. energy: -2.000 local terms energy: -331.145201 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 914 Temperature: 1.150000 Total energy: -972.523698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.523698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.641742 (E_RNA) where: Base-Base interactions energy: -655.440 where: short stacking energy: -284.188 Base-Backbone interact. energy: 0.378 local terms energy: -317.579652 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -87.493 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 914 Temperature: 1.200000 Total energy: -874.119526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.119526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.754543 (E_RNA) where: Base-Base interactions energy: -585.434 where: short stacking energy: -246.368 Base-Backbone interact. energy: -1.112 local terms energy: -288.208999 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 914 Temperature: 1.250000 Total energy: -762.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369706 (E_RNA) where: Base-Base interactions energy: -487.219 where: short stacking energy: -207.357 Base-Backbone interact. energy: -0.205 local terms energy: -275.945887 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 914 Temperature: 1.300000 Total energy: -699.742681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.742681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619065 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -201.010 Base-Backbone interact. energy: -1.534 local terms energy: -247.075929 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 914 Temperature: 1.350000 Total energy: -668.454710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.454710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.726598 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -172.293 Base-Backbone interact. energy: -1.527 local terms energy: -244.119622 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 915 Temperature: 0.900000 Total energy: -1231.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.248293 (E_RNA) where: Base-Base interactions energy: -843.435 where: short stacking energy: -367.956 Base-Backbone interact. energy: -1.370 local terms energy: -387.443132 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -116.828 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 915 Temperature: 0.950000 Total energy: -1220.822250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.822250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.066452 (E_RNA) where: Base-Base interactions energy: -836.000 where: short stacking energy: -364.390 Base-Backbone interact. energy: -1.128 local terms energy: -383.938972 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -116.724 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 915 Temperature: 1.000000 Total energy: -1102.831140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.831140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.183751 (E_RNA) where: Base-Base interactions energy: -750.979 where: short stacking energy: -322.362 Base-Backbone interact. energy: -0.546 local terms energy: -351.658156 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -74.261 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 915 Temperature: 1.050000 Total energy: -1055.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.076451 (E_RNA) where: Base-Base interactions energy: -713.478 where: short stacking energy: -311.294 Base-Backbone interact. energy: -0.387 local terms energy: -342.212237 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -95.598 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 915 Temperature: 1.100000 Total energy: -1021.610089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.610089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.514582 (E_RNA) where: Base-Base interactions energy: -693.046 where: short stacking energy: -302.747 Base-Backbone interact. energy: -1.909 local terms energy: -327.559832 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 915 Temperature: 1.150000 Total energy: -902.938224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.938224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.544843 (E_RNA) where: Base-Base interactions energy: -593.953 where: short stacking energy: -261.951 Base-Backbone interact. energy: -0.555 local terms energy: -309.036301 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 915 Temperature: 1.200000 Total energy: -920.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.939934 (E_RNA) where: Base-Base interactions energy: -612.322 where: short stacking energy: -262.782 Base-Backbone interact. energy: -1.653 local terms energy: -306.965677 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 915 Temperature: 1.250000 Total energy: -736.667062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.667062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.050999 (E_RNA) where: Base-Base interactions energy: -499.293 where: short stacking energy: -205.660 Base-Backbone interact. energy: 3.617 local terms energy: -242.375090 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 915 Temperature: 1.300000 Total energy: -714.418607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.418607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.643413 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -211.689 Base-Backbone interact. energy: -1.107 local terms energy: -261.143033 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 915 Temperature: 1.350000 Total energy: -673.275251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.275251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.320517 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -192.411 Base-Backbone interact. energy: -1.047 local terms energy: -267.451863 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 916 Temperature: 0.900000 Total energy: -1230.668435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.668435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.578185 (E_RNA) where: Base-Base interactions energy: -857.009 where: short stacking energy: -364.721 Base-Backbone interact. energy: -0.574 local terms energy: -373.994715 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -112.624 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 916 Temperature: 0.950000 Total energy: -1220.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.740480 (E_RNA) where: Base-Base interactions energy: -841.860 where: short stacking energy: -366.337 Base-Backbone interact. energy: -1.503 local terms energy: -378.377113 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -113.083 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 916 Temperature: 1.000000 Total energy: -1111.246511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.246511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.967640 (E_RNA) where: Base-Base interactions energy: -754.141 where: short stacking energy: -333.019 Base-Backbone interact. energy: -0.761 local terms energy: -357.065338 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -102.728 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 916 Temperature: 1.050000 Total energy: -1072.483676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.483676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.222924 (E_RNA) where: Base-Base interactions energy: -720.566 where: short stacking energy: -319.068 Base-Backbone interact. energy: -1.769 local terms energy: -350.887756 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -97.481 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 916 Temperature: 1.100000 Total energy: -1021.938756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.938756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.584933 (E_RNA) where: Base-Base interactions energy: -698.857 where: short stacking energy: -289.797 Base-Backbone interact. energy: -1.766 local terms energy: -321.961712 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 916 Temperature: 1.150000 Total energy: -935.332675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.332675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.028218 (E_RNA) where: Base-Base interactions energy: -621.392 where: short stacking energy: -262.802 Base-Backbone interact. energy: -1.776 local terms energy: -312.860610 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 916 Temperature: 1.200000 Total energy: -889.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.045001 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -234.526 Base-Backbone interact. energy: -2.149 local terms energy: -298.810622 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 916 Temperature: 1.250000 Total energy: -710.333368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.333368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.285632 (E_RNA) where: Base-Base interactions energy: -447.743 where: short stacking energy: -196.835 Base-Backbone interact. energy: -1.117 local terms energy: -263.425695 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 916 Temperature: 1.300000 Total energy: -704.484866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.484866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.838067 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -206.992 Base-Backbone interact. energy: 0.855 local terms energy: -262.527361 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 916 Temperature: 1.350000 Total energy: -668.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.177864 (E_RNA) where: Base-Base interactions energy: -448.604 where: short stacking energy: -196.197 Base-Backbone interact. energy: -1.205 local terms energy: -219.368851 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 917 Temperature: 0.900000 Total energy: -1240.591323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.591323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.388937 (E_RNA) where: Base-Base interactions energy: -858.453 where: short stacking energy: -361.724 Base-Backbone interact. energy: -0.035 local terms energy: -382.900727 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 917 Temperature: 0.950000 Total energy: -1209.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.905435 (E_RNA) where: Base-Base interactions energy: -826.122 where: short stacking energy: -348.181 Base-Backbone interact. energy: -1.127 local terms energy: -382.656718 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -107.825 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 917 Temperature: 1.000000 Total energy: -1085.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.038591 (E_RNA) where: Base-Base interactions energy: -729.336 where: short stacking energy: -324.691 Base-Backbone interact. energy: -0.656 local terms energy: -356.047282 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -100.108 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 917 Temperature: 1.050000 Total energy: -1075.046394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.046394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.312868 (E_RNA) where: Base-Base interactions energy: -721.239 where: short stacking energy: -323.066 Base-Backbone interact. energy: -1.436 local terms energy: -352.638171 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 917 Temperature: 1.100000 Total energy: -992.594263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.594263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.670123 (E_RNA) where: Base-Base interactions energy: -656.115 where: short stacking energy: -273.370 Base-Backbone interact. energy: -1.013 local terms energy: -336.542339 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 917 Temperature: 1.150000 Total energy: -951.722342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.722342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.153704 (E_RNA) where: Base-Base interactions energy: -638.450 where: short stacking energy: -273.862 Base-Backbone interact. energy: -1.123 local terms energy: -312.580254 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 917 Temperature: 1.200000 Total energy: -857.883670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.883670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.585947 (E_RNA) where: Base-Base interactions energy: -566.704 where: short stacking energy: -258.518 Base-Backbone interact. energy: 3.390 local terms energy: -295.272502 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 917 Temperature: 1.250000 Total energy: -724.124242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.124242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.838240 (E_RNA) where: Base-Base interactions energy: -456.901 where: short stacking energy: -204.960 Base-Backbone interact. energy: -1.503 local terms energy: -266.433971 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 917 Temperature: 1.300000 Total energy: -730.885034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.885034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.466641 (E_RNA) where: Base-Base interactions energy: -473.904 where: short stacking energy: -217.514 Base-Backbone interact. energy: -1.327 local terms energy: -256.234868 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 917 Temperature: 1.350000 Total energy: -697.714311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.714311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.890330 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -197.006 Base-Backbone interact. energy: -2.781 local terms energy: -251.049107 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 918 Temperature: 0.900000 Total energy: -1242.737952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.737952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.552288 (E_RNA) where: Base-Base interactions energy: -851.918 where: short stacking energy: -370.346 Base-Backbone interact. energy: -1.159 local terms energy: -390.475024 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -112.589 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 918 Temperature: 0.950000 Total energy: -1214.346587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.346587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.737690 (E_RNA) where: Base-Base interactions energy: -845.332 where: short stacking energy: -359.595 Base-Backbone interact. energy: -0.206 local terms energy: -369.199985 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -111.798 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 918 Temperature: 1.000000 Total energy: -1092.049784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.049784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.211901 (E_RNA) where: Base-Base interactions energy: -753.437 where: short stacking energy: -323.242 Base-Backbone interact. energy: -1.186 local terms energy: -337.588499 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -95.695 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 918 Temperature: 1.050000 Total energy: -1116.473874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.212063 (E_RNA) where: Base-Base interactions energy: -755.422 where: short stacking energy: -331.060 Base-Backbone interact. energy: -0.721 local terms energy: -361.069305 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 918 Temperature: 1.100000 Total energy: -968.516450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.516450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.006506 (E_RNA) where: Base-Base interactions energy: -635.035 where: short stacking energy: -288.944 Base-Backbone interact. energy: -1.650 local terms energy: -332.321358 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -90.269 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 918 Temperature: 1.150000 Total energy: -965.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.998863 (E_RNA) where: Base-Base interactions energy: -631.708 where: short stacking energy: -287.397 Base-Backbone interact. energy: -0.698 local terms energy: -334.592372 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 918 Temperature: 1.200000 Total energy: -865.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.920691 (E_RNA) where: Base-Base interactions energy: -576.681 where: short stacking energy: -248.078 Base-Backbone interact. energy: 0.044 local terms energy: -289.283818 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 918 Temperature: 1.250000 Total energy: -715.195433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.195433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.300001 (E_RNA) where: Base-Base interactions energy: -468.269 where: short stacking energy: -218.040 Base-Backbone interact. energy: 0.423 local terms energy: -249.454086 where: bonds (distance) C4'-P energy: -62.832 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 918 Temperature: 1.300000 Total energy: -702.693781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.693781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.614268 (E_RNA) where: Base-Base interactions energy: -472.479 where: short stacking energy: -194.535 Base-Backbone interact. energy: 0.012 local terms energy: -232.146932 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 918 Temperature: 1.350000 Total energy: -678.328877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.328877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.030791 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.512 local terms energy: -249.446362 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 919 Temperature: 0.900000 Total energy: -1240.047984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.047984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.285355 (E_RNA) where: Base-Base interactions energy: -854.035 where: short stacking energy: -363.130 Base-Backbone interact. energy: -1.002 local terms energy: -386.248043 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -79.899 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -106.731 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 919 Temperature: 0.950000 Total energy: -1212.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.647177 (E_RNA) where: Base-Base interactions energy: -848.599 where: short stacking energy: -355.147 Base-Backbone interact. energy: -0.410 local terms energy: -363.637395 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -106.952 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 919 Temperature: 1.000000 Total energy: -1073.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.588854 (E_RNA) where: Base-Base interactions energy: -733.000 where: short stacking energy: -325.964 Base-Backbone interact. energy: -1.369 local terms energy: -339.220269 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -92.837 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 919 Temperature: 1.050000 Total energy: -1117.262682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.262682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.741200 (E_RNA) where: Base-Base interactions energy: -764.974 where: short stacking energy: -327.015 Base-Backbone interact. energy: -0.798 local terms energy: -351.969355 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 919 Temperature: 1.100000 Total energy: -984.990165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.990165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.906904 (E_RNA) where: Base-Base interactions energy: -674.582 where: short stacking energy: -299.877 Base-Backbone interact. energy: -0.318 local terms energy: -311.006309 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 919 Temperature: 1.150000 Total energy: -966.611272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.611272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.633360 (E_RNA) where: Base-Base interactions energy: -653.823 where: short stacking energy: -281.007 Base-Backbone interact. energy: -2.743 local terms energy: -311.066658 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 919 Temperature: 1.200000 Total energy: -917.696683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.696683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.400601 (E_RNA) where: Base-Base interactions energy: -602.624 where: short stacking energy: -271.866 Base-Backbone interact. energy: -1.228 local terms energy: -314.548752 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 919 Temperature: 1.250000 Total energy: -771.188024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.188024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.840459 (E_RNA) where: Base-Base interactions energy: -503.203 where: short stacking energy: -216.821 Base-Backbone interact. energy: -1.721 local terms energy: -266.916340 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 919 Temperature: 1.300000 Total energy: -691.603474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.603474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.979156 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -188.187 Base-Backbone interact. energy: 1.401 local terms energy: -242.967970 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 919 Temperature: 1.350000 Total energy: -683.932360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.932360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.371480 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -205.660 Base-Backbone interact. energy: 0.239 local terms energy: -249.365788 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 920 Temperature: 0.900000 Total energy: -1276.739908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.739908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.595606 (E_RNA) where: Base-Base interactions energy: -885.140 where: short stacking energy: -374.804 Base-Backbone interact. energy: -0.984 local terms energy: -391.471697 where: bonds (distance) C4'-P energy: -70.408 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -83.259 flat angles P-C4'-P energy: -64.387 tors. eta vs tors. theta energy: -103.940 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 920 Temperature: 0.950000 Total energy: -1237.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.217078 (E_RNA) where: Base-Base interactions energy: -835.401 where: short stacking energy: -356.944 Base-Backbone interact. energy: -2.253 local terms energy: -400.563170 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -114.423 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 920 Temperature: 1.000000 Total energy: -1118.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.563627 (E_RNA) where: Base-Base interactions energy: -764.365 where: short stacking energy: -311.152 Base-Backbone interact. energy: -1.417 local terms energy: -352.781269 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -105.876 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 920 Temperature: 1.050000 Total energy: -1064.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.695311 (E_RNA) where: Base-Base interactions energy: -732.210 where: short stacking energy: -312.815 Base-Backbone interact. energy: -1.612 local terms energy: -330.873198 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -94.291 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 920 Temperature: 1.100000 Total energy: -980.038782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.038782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.033706 (E_RNA) where: Base-Base interactions energy: -658.081 where: short stacking energy: -293.009 Base-Backbone interact. energy: -0.416 local terms energy: -322.537115 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 920 Temperature: 1.150000 Total energy: -977.349926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.349926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.687009 (E_RNA) where: Base-Base interactions energy: -668.548 where: short stacking energy: -286.926 Base-Backbone interact. energy: -1.239 local terms energy: -307.900880 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -88.953 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 920 Temperature: 1.200000 Total energy: -963.297620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.297620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.966282 (E_RNA) where: Base-Base interactions energy: -644.183 where: short stacking energy: -292.248 Base-Backbone interact. energy: -1.745 local terms energy: -318.037904 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 920 Temperature: 1.250000 Total energy: -793.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.182674 (E_RNA) where: Base-Base interactions energy: -494.084 where: short stacking energy: -216.537 Base-Backbone interact. energy: -0.048 local terms energy: -300.050723 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 920 Temperature: 1.300000 Total energy: -689.112375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.112375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.730695 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -198.121 Base-Backbone interact. energy: 1.611 local terms energy: -261.811086 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 920 Temperature: 1.350000 Total energy: -695.836120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.836120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.758532 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -189.842 Base-Backbone interact. energy: -1.057 local terms energy: -264.116747 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 921 Temperature: 0.900000 Total energy: -1266.096879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.096879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.255032 (E_RNA) where: Base-Base interactions energy: -871.820 where: short stacking energy: -383.715 Base-Backbone interact. energy: -0.633 local terms energy: -393.801379 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -81.270 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -115.645 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 921 Temperature: 0.950000 Total energy: -1225.183311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.183311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.607468 (E_RNA) where: Base-Base interactions energy: -828.490 where: short stacking energy: -356.114 Base-Backbone interact. energy: -1.662 local terms energy: -395.454714 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -115.358 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 921 Temperature: 1.000000 Total energy: -1124.601646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.601646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.043203 (E_RNA) where: Base-Base interactions energy: -758.893 where: short stacking energy: -315.424 Base-Backbone interact. energy: -1.420 local terms energy: -364.730051 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -100.956 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 921 Temperature: 1.050000 Total energy: -1072.794863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.794863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.488047 (E_RNA) where: Base-Base interactions energy: -729.210 where: short stacking energy: -315.811 Base-Backbone interact. energy: -1.208 local terms energy: -343.070201 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -76.720 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 921 Temperature: 1.100000 Total energy: -987.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.065633 (E_RNA) where: Base-Base interactions energy: -656.421 where: short stacking energy: -295.031 Base-Backbone interact. energy: -3.036 local terms energy: -328.608572 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 921 Temperature: 1.150000 Total energy: -972.871806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.871806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.500979 (E_RNA) where: Base-Base interactions energy: -664.784 where: short stacking energy: -292.770 Base-Backbone interact. energy: -1.692 local terms energy: -307.024609 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 921 Temperature: 1.200000 Total energy: -965.945054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.945054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.653587 (E_RNA) where: Base-Base interactions energy: -644.725 where: short stacking energy: -285.653 Base-Backbone interact. energy: -0.280 local terms energy: -322.647729 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 921 Temperature: 1.250000 Total energy: -775.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.123825 (E_RNA) where: Base-Base interactions energy: -473.979 where: short stacking energy: -203.486 Base-Backbone interact. energy: -1.231 local terms energy: -301.913994 where: bonds (distance) C4'-P energy: -67.073 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 921 Temperature: 1.300000 Total energy: -711.457212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.457212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.153210 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -211.978 Base-Backbone interact. energy: 0.932 local terms energy: -255.348217 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 921 Temperature: 1.350000 Total energy: -672.018050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.018050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.789043 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -191.365 Base-Backbone interact. energy: 2.973 local terms energy: -240.372933 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 922 Temperature: 0.900000 Total energy: -1239.436134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.779462 (E_RNA) where: Base-Base interactions energy: -857.650 where: short stacking energy: -357.346 Base-Backbone interact. energy: 0.192 local terms energy: -382.321500 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -76.211 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -117.859 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 922 Temperature: 0.950000 Total energy: -1219.398508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.398508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.039037 (E_RNA) where: Base-Base interactions energy: -849.501 where: short stacking energy: -367.192 Base-Backbone interact. energy: -0.996 local terms energy: -369.541854 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 922 Temperature: 1.000000 Total energy: -1114.302427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.302427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.633118 (E_RNA) where: Base-Base interactions energy: -762.759 where: short stacking energy: -340.610 Base-Backbone interact. energy: -1.025 local terms energy: -350.848716 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 922 Temperature: 1.050000 Total energy: -1064.890558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.890558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.106230 (E_RNA) where: Base-Base interactions energy: -734.796 where: short stacking energy: -316.237 Base-Backbone interact. energy: -0.966 local terms energy: -330.343427 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -95.099 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 922 Temperature: 1.100000 Total energy: -1006.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.951225 (E_RNA) where: Base-Base interactions energy: -690.562 where: short stacking energy: -296.850 Base-Backbone interact. energy: -1.873 local terms energy: -314.516152 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 922 Temperature: 1.150000 Total energy: -969.253572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.253572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.919903 (E_RNA) where: Base-Base interactions energy: -661.106 where: short stacking energy: -299.789 Base-Backbone interact. energy: -0.374 local terms energy: -308.439802 where: bonds (distance) C4'-P energy: -62.037 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 922 Temperature: 1.200000 Total energy: -921.315204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.315204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.887306 (E_RNA) where: Base-Base interactions energy: -626.195 where: short stacking energy: -276.389 Base-Backbone interact. energy: 1.077 local terms energy: -296.769723 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -84.092 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 922 Temperature: 1.250000 Total energy: -809.405729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.405729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.273029 (E_RNA) where: Base-Base interactions energy: -527.406 where: short stacking energy: -241.737 Base-Backbone interact. energy: -0.173 local terms energy: -282.694029 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 922 Temperature: 1.300000 Total energy: -702.153617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.153617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.283061 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -211.881 Base-Backbone interact. energy: -1.162 local terms energy: -261.178884 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 922 Temperature: 1.350000 Total energy: -686.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.916444 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -186.281 Base-Backbone interact. energy: 0.986 local terms energy: -252.062785 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 923 Temperature: 0.900000 Total energy: -1224.827807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.827807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.299322 (E_RNA) where: Base-Base interactions energy: -849.065 where: short stacking energy: -356.577 Base-Backbone interact. energy: 0.281 local terms energy: -376.515297 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -74.046 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 923 Temperature: 0.950000 Total energy: -1216.739739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.739739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.197747 (E_RNA) where: Base-Base interactions energy: -836.835 where: short stacking energy: -355.532 Base-Backbone interact. energy: -1.333 local terms energy: -379.029125 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -113.432 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 923 Temperature: 1.000000 Total energy: -1102.343931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.343931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.845176 (E_RNA) where: Base-Base interactions energy: -744.492 where: short stacking energy: -319.695 Base-Backbone interact. energy: -1.669 local terms energy: -356.684178 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -99.303 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 923 Temperature: 1.050000 Total energy: -1032.900205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.900205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.337551 (E_RNA) where: Base-Base interactions energy: -693.308 where: short stacking energy: -316.347 Base-Backbone interact. energy: -1.319 local terms energy: -338.710868 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 923 Temperature: 1.100000 Total energy: -1030.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.376165 (E_RNA) where: Base-Base interactions energy: -693.451 where: short stacking energy: -293.773 Base-Backbone interact. energy: 2.836 local terms energy: -339.761503 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 923 Temperature: 1.150000 Total energy: -962.917739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.917739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.680962 (E_RNA) where: Base-Base interactions energy: -650.507 where: short stacking energy: -285.933 Base-Backbone interact. energy: -2.503 local terms energy: -311.671675 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -86.488 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 923 Temperature: 1.200000 Total energy: -952.999242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.999242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.819731 (E_RNA) where: Base-Base interactions energy: -640.281 where: short stacking energy: -293.797 Base-Backbone interact. energy: 1.061 local terms energy: -314.599692 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 923 Temperature: 1.250000 Total energy: -813.707826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.707826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.785811 (E_RNA) where: Base-Base interactions energy: -528.163 where: short stacking energy: -239.960 Base-Backbone interact. energy: 1.535 local terms energy: -288.157332 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 923 Temperature: 1.300000 Total energy: -722.771923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.771923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.935135 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -205.193 Base-Backbone interact. energy: -1.995 local terms energy: -265.625258 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 923 Temperature: 1.350000 Total energy: -686.386701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.264549 (E_RNA) where: Base-Base interactions energy: -470.820 where: short stacking energy: -201.098 Base-Backbone interact. energy: -1.456 local terms energy: -214.989206 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 924 Temperature: 0.900000 Total energy: -1228.117462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.117462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.669052 (E_RNA) where: Base-Base interactions energy: -838.349 where: short stacking energy: -369.073 Base-Backbone interact. energy: -1.817 local terms energy: -388.502883 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -110.928 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 924 Temperature: 0.950000 Total energy: -1201.265545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.265545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.802443 (E_RNA) where: Base-Base interactions energy: -834.607 where: short stacking energy: -355.606 Base-Backbone interact. energy: -1.708 local terms energy: -365.486863 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -80.438 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -102.860 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 924 Temperature: 1.000000 Total energy: -1106.662938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.662938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.958255 (E_RNA) where: Base-Base interactions energy: -750.845 where: short stacking energy: -320.774 Base-Backbone interact. energy: -1.505 local terms energy: -354.607825 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -76.680 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 924 Temperature: 1.050000 Total energy: -1011.669312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.669312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.082200 (E_RNA) where: Base-Base interactions energy: -692.139 where: short stacking energy: -307.686 Base-Backbone interact. energy: -1.659 local terms energy: -318.284704 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -96.865 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 924 Temperature: 1.100000 Total energy: -982.265939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.265939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.686009 (E_RNA) where: Base-Base interactions energy: -673.747 where: short stacking energy: -293.668 Base-Backbone interact. energy: -1.494 local terms energy: -307.444291 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 924 Temperature: 1.150000 Total energy: -964.754008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.754008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.590200 (E_RNA) where: Base-Base interactions energy: -660.979 where: short stacking energy: -297.578 Base-Backbone interact. energy: -1.899 local terms energy: -302.711615 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 924 Temperature: 1.200000 Total energy: -929.692607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.692607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.393452 (E_RNA) where: Base-Base interactions energy: -630.406 where: short stacking energy: -269.729 Base-Backbone interact. energy: -0.663 local terms energy: -300.323578 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 924 Temperature: 1.250000 Total energy: -811.549291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.549291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.580206 (E_RNA) where: Base-Base interactions energy: -525.579 where: short stacking energy: -234.504 Base-Backbone interact. energy: -0.707 local terms energy: -286.294430 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 924 Temperature: 1.300000 Total energy: -698.003290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.003290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.337681 (E_RNA) where: Base-Base interactions energy: -467.458 where: short stacking energy: -198.496 Base-Backbone interact. energy: -1.360 local terms energy: -229.520105 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 924 Temperature: 1.350000 Total energy: -661.904034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.904034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.229468 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -199.296 Base-Backbone interact. energy: 4.095 local terms energy: -230.842894 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 925 Temperature: 0.900000 Total energy: -1266.055669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.055669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.623712 (E_RNA) where: Base-Base interactions energy: -872.179 where: short stacking energy: -381.107 Base-Backbone interact. energy: 0.302 local terms energy: -394.747120 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -85.772 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -114.140 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 925 Temperature: 0.950000 Total energy: -1201.769389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.769389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.193835 (E_RNA) where: Base-Base interactions energy: -824.671 where: short stacking energy: -357.373 Base-Backbone interact. energy: 0.336 local terms energy: -377.858285 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 925 Temperature: 1.000000 Total energy: -1118.726829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.726829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.997068 (E_RNA) where: Base-Base interactions energy: -755.152 where: short stacking energy: -330.213 Base-Backbone interact. energy: -0.578 local terms energy: -364.266461 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -105.234 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 925 Temperature: 1.050000 Total energy: -1045.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.114923 (E_RNA) where: Base-Base interactions energy: -709.457 where: short stacking energy: -318.367 Base-Backbone interact. energy: -1.853 local terms energy: -334.805010 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -69.306 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 925 Temperature: 1.100000 Total energy: -1016.748856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.748856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.389808 (E_RNA) where: Base-Base interactions energy: -685.123 where: short stacking energy: -308.943 Base-Backbone interact. energy: 1.602 local terms energy: -333.868799 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 925 Temperature: 1.150000 Total energy: -959.523293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.523293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.320493 (E_RNA) where: Base-Base interactions energy: -624.512 where: short stacking energy: -281.588 Base-Backbone interact. energy: -0.539 local terms energy: -336.269911 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 925 Temperature: 1.200000 Total energy: -935.185298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.185298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.866614 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -258.405 Base-Backbone interact. energy: -0.881 local terms energy: -295.359548 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 925 Temperature: 1.250000 Total energy: -742.735615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.137291 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -203.342 Base-Backbone interact. energy: -0.756 local terms energy: -277.132314 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 925 Temperature: 1.300000 Total energy: -819.972592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.972592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.181523 (E_RNA) where: Base-Base interactions energy: -550.616 where: short stacking energy: -248.002 Base-Backbone interact. energy: -2.424 local terms energy: -273.141422 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 925 Temperature: 1.350000 Total energy: -651.576651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.576651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.652785 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.467 local terms energy: -230.396814 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 926 Temperature: 0.900000 Total energy: -1234.131815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.131815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.039208 (E_RNA) where: Base-Base interactions energy: -842.085 where: short stacking energy: -351.230 Base-Backbone interact. energy: -2.317 local terms energy: -390.637026 where: bonds (distance) C4'-P energy: -72.438 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -82.572 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -109.385 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 926 Temperature: 0.950000 Total energy: -1227.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.679202 (E_RNA) where: Base-Base interactions energy: -858.796 where: short stacking energy: -369.178 Base-Backbone interact. energy: -0.913 local terms energy: -367.969519 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -63.102 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -113.137 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 926 Temperature: 1.000000 Total energy: -1102.786167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.786167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.983295 (E_RNA) where: Base-Base interactions energy: -747.458 where: short stacking energy: -327.106 Base-Backbone interact. energy: 1.618 local terms energy: -357.142462 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -78.242 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 926 Temperature: 1.050000 Total energy: -1087.804985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.804985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.426865 (E_RNA) where: Base-Base interactions energy: -760.148 where: short stacking energy: -342.078 Base-Backbone interact. energy: 2.098 local terms energy: -330.377235 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 926 Temperature: 1.100000 Total energy: -991.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.207485 (E_RNA) where: Base-Base interactions energy: -662.456 where: short stacking energy: -303.714 Base-Backbone interact. energy: -1.936 local terms energy: -327.815424 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 926 Temperature: 1.150000 Total energy: -939.771621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.057601 (E_RNA) where: Base-Base interactions energy: -631.963 where: short stacking energy: -271.440 Base-Backbone interact. energy: -1.061 local terms energy: -308.034002 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 926 Temperature: 1.200000 Total energy: -918.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.610324 (E_RNA) where: Base-Base interactions energy: -619.301 where: short stacking energy: -272.110 Base-Backbone interact. energy: 1.795 local terms energy: -302.104634 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 926 Temperature: 1.250000 Total energy: -734.089407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.089407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.702952 (E_RNA) where: Base-Base interactions energy: -455.030 where: short stacking energy: -207.335 Base-Backbone interact. energy: -0.001 local terms energy: -279.671439 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 926 Temperature: 1.300000 Total energy: -809.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.337711 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -217.202 Base-Backbone interact. energy: -1.502 local terms energy: -269.829321 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 926 Temperature: 1.350000 Total energy: -681.378349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.378349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.230774 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -191.374 Base-Backbone interact. energy: 0.248 local terms energy: -255.717606 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 927 Temperature: 0.900000 Total energy: -1243.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.543455 (E_RNA) where: Base-Base interactions energy: -848.885 where: short stacking energy: -371.072 Base-Backbone interact. energy: -0.887 local terms energy: -393.771451 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -118.486 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 927 Temperature: 0.950000 Total energy: -1220.239795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.239795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.715712 (E_RNA) where: Base-Base interactions energy: -849.749 where: short stacking energy: -357.032 Base-Backbone interact. energy: -1.732 local terms energy: -369.235521 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -117.226 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 927 Temperature: 1.000000 Total energy: -1087.881064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.881064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.686692 (E_RNA) where: Base-Base interactions energy: -737.965 where: short stacking energy: -314.589 Base-Backbone interact. energy: 0.344 local terms energy: -351.065121 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -73.033 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -93.536 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 927 Temperature: 1.050000 Total energy: -1054.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.647100 (E_RNA) where: Base-Base interactions energy: -691.446 where: short stacking energy: -316.672 Base-Backbone interact. energy: -0.448 local terms energy: -363.753769 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -107.398 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 927 Temperature: 1.100000 Total energy: -1026.361891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.361891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.015772 (E_RNA) where: Base-Base interactions energy: -685.752 where: short stacking energy: -303.074 Base-Backbone interact. energy: 2.743 local terms energy: -344.006869 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 927 Temperature: 1.150000 Total energy: -943.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.299772 (E_RNA) where: Base-Base interactions energy: -648.326 where: short stacking energy: -288.531 Base-Backbone interact. energy: 1.760 local terms energy: -297.734020 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 927 Temperature: 1.200000 Total energy: -887.364091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.364091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.332535 (E_RNA) where: Base-Base interactions energy: -582.576 where: short stacking energy: -245.174 Base-Backbone interact. energy: 0.691 local terms energy: -306.447439 where: bonds (distance) C4'-P energy: -68.312 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 927 Temperature: 1.250000 Total energy: -812.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.817427 (E_RNA) where: Base-Base interactions energy: -527.172 where: short stacking energy: -229.958 Base-Backbone interact. energy: -0.212 local terms energy: -286.433089 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 927 Temperature: 1.300000 Total energy: -722.108291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.108291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.078570 (E_RNA) where: Base-Base interactions energy: -460.675 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.386 local terms energy: -262.017631 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 927 Temperature: 1.350000 Total energy: -686.867774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.867774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.015113 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -183.273 Base-Backbone interact. energy: -0.949 local terms energy: -244.649624 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 928 Temperature: 0.900000 Total energy: -1243.502060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.502060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.718322 (E_RNA) where: Base-Base interactions energy: -858.980 where: short stacking energy: -367.884 Base-Backbone interact. energy: -2.201 local terms energy: -383.537196 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -114.063 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 928 Temperature: 0.950000 Total energy: -1207.767843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.767843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.049823 (E_RNA) where: Base-Base interactions energy: -820.706 where: short stacking energy: -364.813 Base-Backbone interact. energy: -0.985 local terms energy: -386.359254 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -112.469 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 928 Temperature: 1.000000 Total energy: -1111.023211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.023211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.613212 (E_RNA) where: Base-Base interactions energy: -758.911 where: short stacking energy: -329.342 Base-Backbone interact. energy: -0.599 local terms energy: -352.103006 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -99.228 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 928 Temperature: 1.050000 Total energy: -1077.619974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.619974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.895264 (E_RNA) where: Base-Base interactions energy: -714.721 where: short stacking energy: -318.605 Base-Backbone interact. energy: -1.492 local terms energy: -361.682520 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -100.295 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 928 Temperature: 1.100000 Total energy: -1014.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.156701 (E_RNA) where: Base-Base interactions energy: -691.705 where: short stacking energy: -302.678 Base-Backbone interact. energy: -0.739 local terms energy: -322.712778 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -85.276 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 928 Temperature: 1.150000 Total energy: -978.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.036335 (E_RNA) where: Base-Base interactions energy: -665.462 where: short stacking energy: -283.995 Base-Backbone interact. energy: -0.521 local terms energy: -313.053463 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -72.554 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 928 Temperature: 1.200000 Total energy: -909.552689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.552689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.891953 (E_RNA) where: Base-Base interactions energy: -618.010 where: short stacking energy: -272.568 Base-Backbone interact. energy: -1.271 local terms energy: -291.610599 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -75.816 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 928 Temperature: 1.250000 Total energy: -818.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.880019 (E_RNA) where: Base-Base interactions energy: -527.672 where: short stacking energy: -240.776 Base-Backbone interact. energy: -0.313 local terms energy: -291.895507 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 928 Temperature: 1.300000 Total energy: -694.908200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.908200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.863472 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -193.681 Base-Backbone interact. energy: -0.451 local terms energy: -251.939778 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 928 Temperature: 1.350000 Total energy: -672.276567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.276567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.719058 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -194.447 Base-Backbone interact. energy: 2.759 local terms energy: -250.283165 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 929 Temperature: 0.900000 Total energy: -1275.437103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.437103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.727087 (E_RNA) where: Base-Base interactions energy: -889.740 where: short stacking energy: -361.897 Base-Backbone interact. energy: -1.295 local terms energy: -384.692000 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 929 Temperature: 0.950000 Total energy: -1225.581724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.581724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.126637 (E_RNA) where: Base-Base interactions energy: -835.207 where: short stacking energy: -369.430 Base-Backbone interact. energy: -0.760 local terms energy: -390.160354 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 929 Temperature: 1.000000 Total energy: -1107.741566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.089749 (E_RNA) where: Base-Base interactions energy: -746.945 where: short stacking energy: -314.358 Base-Backbone interact. energy: -0.674 local terms energy: -360.470734 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 929 Temperature: 1.050000 Total energy: -1082.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.600866 (E_RNA) where: Base-Base interactions energy: -720.400 where: short stacking energy: -319.154 Base-Backbone interact. energy: -0.643 local terms energy: -361.558596 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -97.457 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 929 Temperature: 1.100000 Total energy: -1041.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.919361 (E_RNA) where: Base-Base interactions energy: -694.789 where: short stacking energy: -305.420 Base-Backbone interact. energy: -1.408 local terms energy: -345.722358 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -92.526 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 929 Temperature: 1.150000 Total energy: -978.485859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.485859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.178799 (E_RNA) where: Base-Base interactions energy: -660.167 where: short stacking energy: -284.159 Base-Backbone interact. energy: -2.220 local terms energy: -316.792380 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 929 Temperature: 1.200000 Total energy: -914.416759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.416759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.148374 (E_RNA) where: Base-Base interactions energy: -596.092 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.704 local terms energy: -318.351857 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -79.320 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 929 Temperature: 1.250000 Total energy: -836.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.163523 (E_RNA) where: Base-Base interactions energy: -555.747 where: short stacking energy: -217.796 Base-Backbone interact. energy: -0.739 local terms energy: -280.677762 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 929 Temperature: 1.300000 Total energy: -699.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.661295 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -211.012 Base-Backbone interact. energy: -1.280 local terms energy: -249.945985 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 929 Temperature: 1.350000 Total energy: -669.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.429501 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -190.619 Base-Backbone interact. energy: 3.012 local terms energy: -233.699628 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 930 Temperature: 0.900000 Total energy: -1250.109551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.109551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.888600 (E_RNA) where: Base-Base interactions energy: -865.400 where: short stacking energy: -361.949 Base-Backbone interact. energy: -2.558 local terms energy: -382.930965 where: bonds (distance) C4'-P energy: -69.603 bonds (distance) P-C4' energy: -75.006 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -111.323 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 930 Temperature: 0.950000 Total energy: -1226.405821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.405821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.602938 (E_RNA) where: Base-Base interactions energy: -847.826 where: short stacking energy: -343.650 Base-Backbone interact. energy: 0.093 local terms energy: -378.869468 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -69.796 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -110.440 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 930 Temperature: 1.000000 Total energy: -1089.009726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.009726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.281849 (E_RNA) where: Base-Base interactions energy: -730.522 where: short stacking energy: -314.532 Base-Backbone interact. energy: 2.304 local terms energy: -361.063871 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -80.557 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 930 Temperature: 1.050000 Total energy: -1056.273533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.273533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.954260 (E_RNA) where: Base-Base interactions energy: -707.536 where: short stacking energy: -314.449 Base-Backbone interact. energy: -1.189 local terms energy: -348.228746 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 930 Temperature: 1.100000 Total energy: -1022.481253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.481253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.451720 (E_RNA) where: Base-Base interactions energy: -698.243 where: short stacking energy: -293.498 Base-Backbone interact. energy: -1.035 local terms energy: -324.173589 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 930 Temperature: 1.150000 Total energy: -988.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.016276 (E_RNA) where: Base-Base interactions energy: -655.146 where: short stacking energy: -285.836 Base-Backbone interact. energy: -1.491 local terms energy: -332.378560 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -88.350 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 930 Temperature: 1.200000 Total energy: -905.114106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.114106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.858376 (E_RNA) where: Base-Base interactions energy: -605.490 where: short stacking energy: -266.868 Base-Backbone interact. energy: -1.062 local terms energy: -299.306134 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 930 Temperature: 1.250000 Total energy: -851.317159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.317159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.429036 (E_RNA) where: Base-Base interactions energy: -565.142 where: short stacking energy: -242.828 Base-Backbone interact. energy: -1.294 local terms energy: -285.993345 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 930 Temperature: 1.300000 Total energy: -706.127296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.127296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.345822 (E_RNA) where: Base-Base interactions energy: -463.082 where: short stacking energy: -207.234 Base-Backbone interact. energy: 0.035 local terms energy: -243.298231 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 930 Temperature: 1.350000 Total energy: -668.724395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.724395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.138403 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -192.462 Base-Backbone interact. energy: -2.713 local terms energy: -245.472653 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 931 Temperature: 0.900000 Total energy: -1226.192911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.192911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.765164 (E_RNA) where: Base-Base interactions energy: -848.995 where: short stacking energy: -361.970 Base-Backbone interact. energy: -0.444 local terms energy: -377.326239 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 931 Temperature: 0.950000 Total energy: -1208.934372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.934372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.315981 (E_RNA) where: Base-Base interactions energy: -829.285 where: short stacking energy: -361.313 Base-Backbone interact. energy: 0.189 local terms energy: -380.220108 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 931 Temperature: 1.000000 Total energy: -1084.486469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.486469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.144959 (E_RNA) where: Base-Base interactions energy: -733.897 where: short stacking energy: -328.925 Base-Backbone interact. energy: 3.331 local terms energy: -354.578781 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -99.209 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 931 Temperature: 1.050000 Total energy: -1074.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.977987 (E_RNA) where: Base-Base interactions energy: -711.139 where: short stacking energy: -315.246 Base-Backbone interact. energy: -0.834 local terms energy: -363.004874 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 931 Temperature: 1.100000 Total energy: -1004.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.093356 (E_RNA) where: Base-Base interactions energy: -664.117 where: short stacking energy: -278.838 Base-Backbone interact. energy: 1.284 local terms energy: -343.260472 where: bonds (distance) C4'-P energy: -65.714 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 931 Temperature: 1.150000 Total energy: -933.860121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.860121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.581847 (E_RNA) where: Base-Base interactions energy: -627.876 where: short stacking energy: -276.980 Base-Backbone interact. energy: -0.336 local terms energy: -306.369764 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -76.354 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -83.995 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 931 Temperature: 1.200000 Total energy: -896.580643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.580643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.532211 (E_RNA) where: Base-Base interactions energy: -596.368 where: short stacking energy: -282.649 Base-Backbone interact. energy: 0.555 local terms energy: -301.718979 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 931 Temperature: 1.250000 Total energy: -893.098770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.417344 (E_RNA) where: Base-Base interactions energy: -605.610 where: short stacking energy: -269.991 Base-Backbone interact. energy: 0.435 local terms energy: -288.242722 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 931 Temperature: 1.300000 Total energy: -719.389443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.389443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.048782 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -184.746 Base-Backbone interact. energy: -1.661 local terms energy: -269.402309 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 931 Temperature: 1.350000 Total energy: -671.932960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.932960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.612377 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -183.118 Base-Backbone interact. energy: -1.282 local terms energy: -231.714659 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 932 Temperature: 0.900000 Total energy: -1229.006378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.006378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.436913 (E_RNA) where: Base-Base interactions energy: -839.232 where: short stacking energy: -350.652 Base-Backbone interact. energy: -1.806 local terms energy: -388.398637 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -75.436 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -113.481 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 932 Temperature: 0.950000 Total energy: -1216.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.417918 (E_RNA) where: Base-Base interactions energy: -833.809 where: short stacking energy: -374.532 Base-Backbone interact. energy: -0.638 local terms energy: -382.971181 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -69.549 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -119.388 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 932 Temperature: 1.000000 Total energy: -1106.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.206482 (E_RNA) where: Base-Base interactions energy: -753.770 where: short stacking energy: -335.784 Base-Backbone interact. energy: 0.125 local terms energy: -353.561454 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -97.974 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 932 Temperature: 1.050000 Total energy: -1042.709295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.709295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.297226 (E_RNA) where: Base-Base interactions energy: -690.249 where: short stacking energy: -314.697 Base-Backbone interact. energy: -2.529 local terms energy: -350.519625 where: bonds (distance) C4'-P energy: -67.003 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -97.232 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 932 Temperature: 1.100000 Total energy: -987.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.368060 (E_RNA) where: Base-Base interactions energy: -648.646 where: short stacking energy: -272.788 Base-Backbone interact. energy: -3.359 local terms energy: -336.362564 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 932 Temperature: 1.150000 Total energy: -988.416474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.416474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.765735 (E_RNA) where: Base-Base interactions energy: -657.547 where: short stacking energy: -315.188 Base-Backbone interact. energy: -0.989 local terms energy: -331.229971 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 932 Temperature: 1.200000 Total energy: -902.626086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.626086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.204623 (E_RNA) where: Base-Base interactions energy: -610.770 where: short stacking energy: -265.764 Base-Backbone interact. energy: -0.671 local terms energy: -291.763710 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -88.221 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 932 Temperature: 1.250000 Total energy: -848.435215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.435215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.022590 (E_RNA) where: Base-Base interactions energy: -574.773 where: short stacking energy: -251.963 Base-Backbone interact. energy: -0.747 local terms energy: -273.503076 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 932 Temperature: 1.300000 Total energy: -742.333816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.333816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.906147 (E_RNA) where: Base-Base interactions energy: -466.056 where: short stacking energy: -202.614 Base-Backbone interact. energy: -0.907 local terms energy: -275.943807 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 932 Temperature: 1.350000 Total energy: -676.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.508101 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.480 local terms energy: -248.496177 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 933 Temperature: 0.900000 Total energy: -1236.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.942234 (E_RNA) where: Base-Base interactions energy: -848.470 where: short stacking energy: -361.835 Base-Backbone interact. energy: -2.714 local terms energy: -385.758866 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -112.247 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 933 Temperature: 0.950000 Total energy: -1207.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.768676 (E_RNA) where: Base-Base interactions energy: -832.137 where: short stacking energy: -345.003 Base-Backbone interact. energy: -0.685 local terms energy: -374.946662 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -77.534 flat angles P-C4'-P energy: -54.972 tors. eta vs tors. theta energy: -106.246 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 933 Temperature: 1.000000 Total energy: -1085.136099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.136099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.524578 (E_RNA) where: Base-Base interactions energy: -723.410 where: short stacking energy: -309.827 Base-Backbone interact. energy: -1.273 local terms energy: -360.841577 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 933 Temperature: 1.050000 Total energy: -1034.789578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.789578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.545372 (E_RNA) where: Base-Base interactions energy: -698.089 where: short stacking energy: -321.973 Base-Backbone interact. energy: 0.281 local terms energy: -337.736974 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -91.252 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 933 Temperature: 1.100000 Total energy: -995.701688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.701688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.159806 (E_RNA) where: Base-Base interactions energy: -664.615 where: short stacking energy: -293.884 Base-Backbone interact. energy: -0.839 local terms energy: -330.706245 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 933 Temperature: 1.150000 Total energy: -984.980711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.980711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.538812 (E_RNA) where: Base-Base interactions energy: -667.147 where: short stacking energy: -285.124 Base-Backbone interact. energy: 0.198 local terms energy: -318.590083 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 933 Temperature: 1.200000 Total energy: -879.704085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.704085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.764848 (E_RNA) where: Base-Base interactions energy: -594.087 where: short stacking energy: -270.325 Base-Backbone interact. energy: 0.203 local terms energy: -286.881146 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 933 Temperature: 1.250000 Total energy: -844.866090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.866090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.233367 (E_RNA) where: Base-Base interactions energy: -536.277 where: short stacking energy: -243.094 Base-Backbone interact. energy: -2.304 local terms energy: -308.652609 where: bonds (distance) C4'-P energy: -74.829 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 933 Temperature: 1.300000 Total energy: -705.733557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.991236 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -199.821 Base-Backbone interact. energy: -1.627 local terms energy: -257.428173 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 933 Temperature: 1.350000 Total energy: -729.183725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.183725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.570255 (E_RNA) where: Base-Base interactions energy: -487.577 where: short stacking energy: -206.630 Base-Backbone interact. energy: 3.395 local terms energy: -245.387761 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 934 Temperature: 0.900000 Total energy: -1240.775675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.775675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.440205 (E_RNA) where: Base-Base interactions energy: -843.081 where: short stacking energy: -361.550 Base-Backbone interact. energy: -0.594 local terms energy: -397.764341 where: bonds (distance) C4'-P energy: -70.142 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -116.702 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 934 Temperature: 0.950000 Total energy: -1213.763893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.763893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.670437 (E_RNA) where: Base-Base interactions energy: -826.385 where: short stacking energy: -353.597 Base-Backbone interact. energy: -2.493 local terms energy: -385.792132 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -109.529 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 934 Temperature: 1.000000 Total energy: -1091.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.967923 (E_RNA) where: Base-Base interactions energy: -735.932 where: short stacking energy: -315.338 Base-Backbone interact. energy: 1.438 local terms energy: -357.473407 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -88.070 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 934 Temperature: 1.050000 Total energy: -1063.946618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.946618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.630222 (E_RNA) where: Base-Base interactions energy: -719.090 where: short stacking energy: -312.148 Base-Backbone interact. energy: 1.038 local terms energy: -346.578199 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -88.834 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 934 Temperature: 1.100000 Total energy: -1010.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.280191 (E_RNA) where: Base-Base interactions energy: -696.132 where: short stacking energy: -303.134 Base-Backbone interact. energy: -1.577 local terms energy: -314.571487 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 934 Temperature: 1.150000 Total energy: -940.230468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.230468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.694409 (E_RNA) where: Base-Base interactions energy: -629.904 where: short stacking energy: -279.848 Base-Backbone interact. energy: -1.093 local terms energy: -309.696807 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -77.548 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 934 Temperature: 1.200000 Total energy: -921.530597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.530597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.210907 (E_RNA) where: Base-Base interactions energy: -624.407 where: short stacking energy: -267.072 Base-Backbone interact. energy: 0.025 local terms energy: -297.829254 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 934 Temperature: 1.250000 Total energy: -879.049186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.049186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.244645 (E_RNA) where: Base-Base interactions energy: -593.866 where: short stacking energy: -263.231 Base-Backbone interact. energy: 1.177 local terms energy: -287.555837 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -54.428 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 934 Temperature: 1.300000 Total energy: -733.694952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.694952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.088101 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -195.117 Base-Backbone interact. energy: 0.307 local terms energy: -261.313752 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 934 Temperature: 1.350000 Total energy: -672.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.128209 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -163.609 Base-Backbone interact. energy: 4.385 local terms energy: -256.058756 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 935 Temperature: 0.900000 Total energy: -1242.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.266458 (E_RNA) where: Base-Base interactions energy: -850.692 where: short stacking energy: -367.898 Base-Backbone interact. energy: -3.639 local terms energy: -388.935212 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 935 Temperature: 0.950000 Total energy: -1213.796165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.796165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.382458 (E_RNA) where: Base-Base interactions energy: -849.874 where: short stacking energy: -374.982 Base-Backbone interact. energy: 1.637 local terms energy: -366.145605 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -111.282 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 935 Temperature: 1.000000 Total energy: -1114.017959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.017959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.571058 (E_RNA) where: Base-Base interactions energy: -745.298 where: short stacking energy: -329.591 Base-Backbone interact. energy: 1.718 local terms energy: -370.990808 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -105.497 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 935 Temperature: 1.050000 Total energy: -1059.200229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.200229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.476917 (E_RNA) where: Base-Base interactions energy: -711.000 where: short stacking energy: -301.264 Base-Backbone interact. energy: -3.080 local terms energy: -345.396381 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 935 Temperature: 1.100000 Total energy: -1017.318047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.318047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.739254 (E_RNA) where: Base-Base interactions energy: -700.720 where: short stacking energy: -296.997 Base-Backbone interact. energy: 0.208 local terms energy: -317.227110 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 935 Temperature: 1.150000 Total energy: -959.985296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.985296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.551005 (E_RNA) where: Base-Base interactions energy: -631.920 where: short stacking energy: -270.255 Base-Backbone interact. energy: -0.220 local terms energy: -328.411095 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 935 Temperature: 1.200000 Total energy: -913.184521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.524590 (E_RNA) where: Base-Base interactions energy: -609.442 where: short stacking energy: -269.864 Base-Backbone interact. energy: -0.662 local terms energy: -304.420567 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 935 Temperature: 1.250000 Total energy: -882.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.662235 (E_RNA) where: Base-Base interactions energy: -606.209 where: short stacking energy: -258.308 Base-Backbone interact. energy: -1.246 local terms energy: -276.206969 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 935 Temperature: 1.300000 Total energy: -711.732681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.685842 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -199.234 Base-Backbone interact. energy: 0.486 local terms energy: -262.236184 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 935 Temperature: 1.350000 Total energy: -691.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.049113 (E_RNA) where: Base-Base interactions energy: -460.119 where: short stacking energy: -219.846 Base-Backbone interact. energy: -1.476 local terms energy: -230.453150 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 936 Temperature: 0.900000 Total energy: -1262.211610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.211610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.579979 (E_RNA) where: Base-Base interactions energy: -886.330 where: short stacking energy: -392.735 Base-Backbone interact. energy: -2.815 local terms energy: -373.435092 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -85.416 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -117.663 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 936 Temperature: 0.950000 Total energy: -1213.540196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.540196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.034423 (E_RNA) where: Base-Base interactions energy: -826.348 where: short stacking energy: -371.093 Base-Backbone interact. energy: -1.128 local terms energy: -386.558412 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -112.761 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 936 Temperature: 1.000000 Total energy: -1117.731204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.731204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.481048 (E_RNA) where: Base-Base interactions energy: -762.975 where: short stacking energy: -331.707 Base-Backbone interact. energy: -0.130 local terms energy: -355.375512 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -76.848 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -104.704 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 936 Temperature: 1.050000 Total energy: -1055.292057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.292057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.711734 (E_RNA) where: Base-Base interactions energy: -701.337 where: short stacking energy: -304.919 Base-Backbone interact. energy: 1.062 local terms energy: -355.437188 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 936 Temperature: 1.100000 Total energy: -1027.652368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.652368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.365696 (E_RNA) where: Base-Base interactions energy: -700.657 where: short stacking energy: -292.004 Base-Backbone interact. energy: -1.045 local terms energy: -326.663798 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 936 Temperature: 1.150000 Total energy: -955.268385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.268385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.722039 (E_RNA) where: Base-Base interactions energy: -649.333 where: short stacking energy: -292.294 Base-Backbone interact. energy: -1.686 local terms energy: -304.702408 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 936 Temperature: 1.200000 Total energy: -844.124467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.124467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.817291 (E_RNA) where: Base-Base interactions energy: -555.677 where: short stacking energy: -231.537 Base-Backbone interact. energy: -1.348 local terms energy: -288.792226 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -68.156 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 936 Temperature: 1.250000 Total energy: -893.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.803139 (E_RNA) where: Base-Base interactions energy: -591.173 where: short stacking energy: -261.482 Base-Backbone interact. energy: 2.815 local terms energy: -306.444473 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 936 Temperature: 1.300000 Total energy: -714.509178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.509178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.429925 (E_RNA) where: Base-Base interactions energy: -458.323 where: short stacking energy: -194.180 Base-Backbone interact. energy: -3.874 local terms energy: -254.233280 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 936 Temperature: 1.350000 Total energy: -666.817455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.817455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.136136 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -188.161 Base-Backbone interact. energy: -1.102 local terms energy: -250.498048 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 937 Temperature: 0.900000 Total energy: -1250.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.859001 (E_RNA) where: Base-Base interactions energy: -853.385 where: short stacking energy: -378.558 Base-Backbone interact. energy: -1.550 local terms energy: -395.924272 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -73.650 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -115.034 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 937 Temperature: 0.950000 Total energy: -1224.430746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.430746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.765435 (E_RNA) where: Base-Base interactions energy: -835.638 where: short stacking energy: -356.901 Base-Backbone interact. energy: -1.327 local terms energy: -388.799985 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -112.380 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 937 Temperature: 1.000000 Total energy: -1092.747201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.747201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.143761 (E_RNA) where: Base-Base interactions energy: -744.389 where: short stacking energy: -321.383 Base-Backbone interact. energy: -0.723 local terms energy: -348.032119 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -94.558 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 937 Temperature: 1.050000 Total energy: -1078.951162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.951162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.103847 (E_RNA) where: Base-Base interactions energy: -733.825 where: short stacking energy: -315.138 Base-Backbone interact. energy: -0.598 local terms energy: -346.681252 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -80.069 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -98.858 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 937 Temperature: 1.100000 Total energy: -1020.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.709486 (E_RNA) where: Base-Base interactions energy: -695.448 where: short stacking energy: -298.663 Base-Backbone interact. energy: -1.175 local terms energy: -325.086232 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 937 Temperature: 1.150000 Total energy: -967.015441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.015441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.516459 (E_RNA) where: Base-Base interactions energy: -650.015 where: short stacking energy: -282.649 Base-Backbone interact. energy: -0.509 local terms energy: -316.992287 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -90.145 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 937 Temperature: 1.200000 Total energy: -891.551204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.551204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.963640 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -259.953 Base-Backbone interact. energy: -2.282 local terms energy: -309.141305 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 937 Temperature: 1.250000 Total energy: -878.185808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.185808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.505513 (E_RNA) where: Base-Base interactions energy: -616.318 where: short stacking energy: -262.842 Base-Backbone interact. energy: -1.666 local terms energy: -264.521192 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 937 Temperature: 1.300000 Total energy: -699.950489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.950489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.409599 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -198.308 Base-Backbone interact. energy: 0.609 local terms energy: -246.846343 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 937 Temperature: 1.350000 Total energy: -668.800951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.800951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.313048 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -213.525 Base-Backbone interact. energy: -1.289 local terms energy: -225.857178 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 938 Temperature: 0.900000 Total energy: -1262.484047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.484047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.416616 (E_RNA) where: Base-Base interactions energy: -862.105 where: short stacking energy: -374.158 Base-Backbone interact. energy: -1.750 local terms energy: -399.561312 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 938 Temperature: 0.950000 Total energy: -1223.671462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.671462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.112827 (E_RNA) where: Base-Base interactions energy: -833.565 where: short stacking energy: -336.553 Base-Backbone interact. energy: -0.105 local terms energy: -390.442606 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -87.909 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -110.760 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 938 Temperature: 1.000000 Total energy: -1108.789470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.789470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.984979 (E_RNA) where: Base-Base interactions energy: -752.412 where: short stacking energy: -314.219 Base-Backbone interact. energy: -0.698 local terms energy: -355.874431 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 938 Temperature: 1.050000 Total energy: -1085.149872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.149872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.749917 (E_RNA) where: Base-Base interactions energy: -751.238 where: short stacking energy: -321.374 Base-Backbone interact. energy: -1.407 local terms energy: -333.104958 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -50.176 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 938 Temperature: 1.100000 Total energy: -1005.153539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.153539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.126741 (E_RNA) where: Base-Base interactions energy: -690.097 where: short stacking energy: -267.130 Base-Backbone interact. energy: -3.010 local terms energy: -313.019672 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -66.552 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 938 Temperature: 1.150000 Total energy: -964.495473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.495473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.031462 (E_RNA) where: Base-Base interactions energy: -666.585 where: short stacking energy: -281.809 Base-Backbone interact. energy: 1.142 local terms energy: -300.588032 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -82.995 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 938 Temperature: 1.200000 Total energy: -907.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.346161 (E_RNA) where: Base-Base interactions energy: -619.878 where: short stacking energy: -262.017 Base-Backbone interact. energy: -0.599 local terms energy: -287.869266 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 938 Temperature: 1.250000 Total energy: -846.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.346632 (E_RNA) where: Base-Base interactions energy: -580.013 where: short stacking energy: -256.195 Base-Backbone interact. energy: -1.600 local terms energy: -267.733581 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 938 Temperature: 1.300000 Total energy: -718.248147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.248147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.503775 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -209.518 Base-Backbone interact. energy: 0.203 local terms energy: -250.409457 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 938 Temperature: 1.350000 Total energy: -656.153431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.153431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.254326 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -196.747 Base-Backbone interact. energy: 1.760 local terms energy: -244.626036 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 939 Temperature: 0.900000 Total energy: -1276.672314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.672314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.926334 (E_RNA) where: Base-Base interactions energy: -876.207 where: short stacking energy: -369.430 Base-Backbone interact. energy: 0.115 local terms energy: -400.834247 where: bonds (distance) C4'-P energy: -74.279 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -82.466 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -116.086 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 939 Temperature: 0.950000 Total energy: -1235.967079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.967079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.132143 (E_RNA) where: Base-Base interactions energy: -846.999 where: short stacking energy: -364.818 Base-Backbone interact. energy: -0.579 local terms energy: -389.554296 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -76.618 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -115.762 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 939 Temperature: 1.000000 Total energy: -1099.034895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.034895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.336444 (E_RNA) where: Base-Base interactions energy: -734.259 where: short stacking energy: -318.828 Base-Backbone interact. energy: -0.189 local terms energy: -364.887534 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -98.389 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 939 Temperature: 1.050000 Total energy: -1078.551930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.194327 (E_RNA) where: Base-Base interactions energy: -737.365 where: short stacking energy: -306.990 Base-Backbone interact. energy: -1.467 local terms energy: -341.362292 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -97.287 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 939 Temperature: 1.100000 Total energy: -1034.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.083738 (E_RNA) where: Base-Base interactions energy: -703.870 where: short stacking energy: -296.476 Base-Backbone interact. energy: 1.692 local terms energy: -332.906576 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -82.161 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 939 Temperature: 1.150000 Total energy: -996.777893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.777893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.572860 (E_RNA) where: Base-Base interactions energy: -670.243 where: short stacking energy: -288.616 Base-Backbone interact. energy: -0.909 local terms energy: -326.420482 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 939 Temperature: 1.200000 Total energy: -925.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.476291 (E_RNA) where: Base-Base interactions energy: -619.055 where: short stacking energy: -247.308 Base-Backbone interact. energy: 2.742 local terms energy: -310.162907 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 939 Temperature: 1.250000 Total energy: -871.667606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.667606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.253888 (E_RNA) where: Base-Base interactions energy: -596.440 where: short stacking energy: -262.923 Base-Backbone interact. energy: 2.566 local terms energy: -281.380620 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 939 Temperature: 1.300000 Total energy: -702.664697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.664697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.373113 (E_RNA) where: Base-Base interactions energy: -452.752 where: short stacking energy: -209.155 Base-Backbone interact. energy: 0.521 local terms energy: -251.142361 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 939 Temperature: 1.350000 Total energy: -683.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.816818 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -185.590 Base-Backbone interact. energy: -1.661 local terms energy: -258.842053 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 940 Temperature: 0.900000 Total energy: -1246.841488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.841488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.560019 (E_RNA) where: Base-Base interactions energy: -856.714 where: short stacking energy: -371.415 Base-Backbone interact. energy: -2.458 local terms energy: -388.388350 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -117.777 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 940 Temperature: 0.950000 Total energy: -1213.627457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.627457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.942449 (E_RNA) where: Base-Base interactions energy: -828.935 where: short stacking energy: -348.346 Base-Backbone interact. energy: -2.614 local terms energy: -382.393455 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -113.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 940 Temperature: 1.000000 Total energy: -1116.957820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.957820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.247384 (E_RNA) where: Base-Base interactions energy: -788.044 where: short stacking energy: -332.481 Base-Backbone interact. energy: -1.052 local terms energy: -328.150638 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -94.745 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 940 Temperature: 1.050000 Total energy: -1088.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.864745 (E_RNA) where: Base-Base interactions energy: -752.677 where: short stacking energy: -308.952 Base-Backbone interact. energy: 0.963 local terms energy: -337.150802 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 940 Temperature: 1.100000 Total energy: -1055.907815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.907815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.225844 (E_RNA) where: Base-Base interactions energy: -715.075 where: short stacking energy: -298.449 Base-Backbone interact. energy: -1.650 local terms energy: -340.500774 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 940 Temperature: 1.150000 Total energy: -953.237677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.237677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.075423 (E_RNA) where: Base-Base interactions energy: -665.148 where: short stacking energy: -271.392 Base-Backbone interact. energy: 0.293 local terms energy: -289.220867 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 940 Temperature: 1.200000 Total energy: -883.087979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.087979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.031290 (E_RNA) where: Base-Base interactions energy: -590.219 where: short stacking energy: -263.702 Base-Backbone interact. energy: -1.468 local terms energy: -293.344442 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 940 Temperature: 1.250000 Total energy: -842.386467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.386467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.027267 (E_RNA) where: Base-Base interactions energy: -558.757 where: short stacking energy: -233.583 Base-Backbone interact. energy: 0.457 local terms energy: -284.727071 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 940 Temperature: 1.300000 Total energy: -732.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.895399 (E_RNA) where: Base-Base interactions energy: -464.190 where: short stacking energy: -212.358 Base-Backbone interact. energy: -1.006 local terms energy: -268.698728 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 940 Temperature: 1.350000 Total energy: -669.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.691133 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -203.128 Base-Backbone interact. energy: 2.772 local terms energy: -225.617184 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 941 Temperature: 0.900000 Total energy: -1254.652188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.652188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.348349 (E_RNA) where: Base-Base interactions energy: -856.686 where: short stacking energy: -363.996 Base-Backbone interact. energy: -3.722 local terms energy: -394.940582 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -81.451 flat angles C4'-P-C4' energy: -82.746 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -116.732 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 941 Temperature: 0.950000 Total energy: -1208.067400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.067400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.720947 (E_RNA) where: Base-Base interactions energy: -829.164 where: short stacking energy: -351.192 Base-Backbone interact. energy: -1.960 local terms energy: -377.597196 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -76.149 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -111.306 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 941 Temperature: 1.000000 Total energy: -1104.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.109848 (E_RNA) where: Base-Base interactions energy: -761.354 where: short stacking energy: -322.846 Base-Backbone interact. energy: -1.502 local terms energy: -342.253282 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 941 Temperature: 1.050000 Total energy: -1068.890812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.890812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.154772 (E_RNA) where: Base-Base interactions energy: -722.178 where: short stacking energy: -297.728 Base-Backbone interact. energy: 0.431 local terms energy: -347.408334 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -89.358 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 941 Temperature: 1.100000 Total energy: -1084.465315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.465315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.535492 (E_RNA) where: Base-Base interactions energy: -760.067 where: short stacking energy: -312.680 Base-Backbone interact. energy: -0.173 local terms energy: -326.295404 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 941 Temperature: 1.150000 Total energy: -936.035844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.035844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.692342 (E_RNA) where: Base-Base interactions energy: -610.543 where: short stacking energy: -266.633 Base-Backbone interact. energy: -0.639 local terms energy: -325.510564 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 941 Temperature: 1.200000 Total energy: -888.446960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.446960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.810426 (E_RNA) where: Base-Base interactions energy: -574.440 where: short stacking energy: -265.999 Base-Backbone interact. energy: 1.900 local terms energy: -316.270000 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -70.826 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -82.074 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 941 Temperature: 1.250000 Total energy: -824.391253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.391253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.449465 (E_RNA) where: Base-Base interactions energy: -532.887 where: short stacking energy: -230.281 Base-Backbone interact. energy: -1.557 local terms energy: -292.005786 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 941 Temperature: 1.300000 Total energy: -729.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.154479 (E_RNA) where: Base-Base interactions energy: -481.896 where: short stacking energy: -207.521 Base-Backbone interact. energy: -1.631 local terms energy: -246.627758 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 941 Temperature: 1.350000 Total energy: -672.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.637822 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -203.268 Base-Backbone interact. energy: -1.168 local terms energy: -237.434255 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 942 Temperature: 0.900000 Total energy: -1254.079815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.079815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.928125 (E_RNA) where: Base-Base interactions energy: -862.610 where: short stacking energy: -376.177 Base-Backbone interact. energy: -2.943 local terms energy: -389.375062 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 942 Temperature: 0.950000 Total energy: -1205.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.318507 (E_RNA) where: Base-Base interactions energy: -818.885 where: short stacking energy: -354.974 Base-Backbone interact. energy: -1.058 local terms energy: -386.375218 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -113.405 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 942 Temperature: 1.000000 Total energy: -1113.015227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.015227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.440934 (E_RNA) where: Base-Base interactions energy: -774.784 where: short stacking energy: -326.639 Base-Backbone interact. energy: -1.299 local terms energy: -337.358179 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -87.745 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 942 Temperature: 1.050000 Total energy: -1072.651424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.651424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.368518 (E_RNA) where: Base-Base interactions energy: -739.377 where: short stacking energy: -295.424 Base-Backbone interact. energy: -0.478 local terms energy: -333.513315 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 942 Temperature: 1.100000 Total energy: -1063.084787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.084787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.288335 (E_RNA) where: Base-Base interactions energy: -733.195 where: short stacking energy: -308.298 Base-Backbone interact. energy: -1.561 local terms energy: -328.532236 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 942 Temperature: 1.150000 Total energy: -937.316024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.984269 (E_RNA) where: Base-Base interactions energy: -650.908 where: short stacking energy: -287.862 Base-Backbone interact. energy: 3.489 local terms energy: -290.565983 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 942 Temperature: 1.200000 Total energy: -872.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.502706 (E_RNA) where: Base-Base interactions energy: -567.867 where: short stacking energy: -251.102 Base-Backbone interact. energy: 1.083 local terms energy: -306.718477 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 942 Temperature: 1.250000 Total energy: -794.939588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.939588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.687578 (E_RNA) where: Base-Base interactions energy: -506.582 where: short stacking energy: -222.520 Base-Backbone interact. energy: 0.207 local terms energy: -289.312045 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 942 Temperature: 1.300000 Total energy: -686.937670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.937670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.538162 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.917 local terms energy: -252.411581 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 942 Temperature: 1.350000 Total energy: -665.095358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.095358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.622283 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -186.417 Base-Backbone interact. energy: -1.394 local terms energy: -243.283361 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 943 Temperature: 0.900000 Total energy: -1241.375585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.510417 (E_RNA) where: Base-Base interactions energy: -858.793 where: short stacking energy: -356.540 Base-Backbone interact. energy: -1.836 local terms energy: -381.882022 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -110.338 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 943 Temperature: 0.950000 Total energy: -1211.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.678951 (E_RNA) where: Base-Base interactions energy: -826.341 where: short stacking energy: -357.247 Base-Backbone interact. energy: -0.055 local terms energy: -385.283194 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -112.484 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 943 Temperature: 1.000000 Total energy: -1122.168695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.168695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.755459 (E_RNA) where: Base-Base interactions energy: -776.910 where: short stacking energy: -319.042 Base-Backbone interact. energy: 0.253 local terms energy: -346.097876 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 943 Temperature: 1.050000 Total energy: -1098.893483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.893483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.783445 (E_RNA) where: Base-Base interactions energy: -765.951 where: short stacking energy: -323.184 Base-Backbone interact. energy: -0.844 local terms energy: -332.988324 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -92.806 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 943 Temperature: 1.100000 Total energy: -1040.546399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.546399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.254656 (E_RNA) where: Base-Base interactions energy: -713.843 where: short stacking energy: -287.086 Base-Backbone interact. energy: -1.327 local terms energy: -326.084395 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 943 Temperature: 1.150000 Total energy: -979.884520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.884520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.252145 (E_RNA) where: Base-Base interactions energy: -654.705 where: short stacking energy: -280.699 Base-Backbone interact. energy: -0.532 local terms energy: -325.015574 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -93.837 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 943 Temperature: 1.200000 Total energy: -871.845779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.845779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.842015 (E_RNA) where: Base-Base interactions energy: -590.029 where: short stacking energy: -264.622 Base-Backbone interact. energy: 2.675 local terms energy: -285.488917 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 943 Temperature: 1.250000 Total energy: -724.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.949925 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -208.773 Base-Backbone interact. energy: -1.111 local terms energy: -280.761742 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 943 Temperature: 1.300000 Total energy: -784.521823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.130450 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -220.070 Base-Backbone interact. energy: 0.599 local terms energy: -269.952187 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 943 Temperature: 1.350000 Total energy: -704.466413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.466413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.703988 (E_RNA) where: Base-Base interactions energy: -461.359 where: short stacking energy: -208.034 Base-Backbone interact. energy: 1.928 local terms energy: -246.273590 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 944 Temperature: 0.900000 Total energy: -1246.233821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.233821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.400243 (E_RNA) where: Base-Base interactions energy: -875.725 where: short stacking energy: -360.552 Base-Backbone interact. energy: -3.023 local terms energy: -368.652282 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -73.066 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -106.893 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 944 Temperature: 0.950000 Total energy: -1219.631429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.631429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.198399 (E_RNA) where: Base-Base interactions energy: -820.358 where: short stacking energy: -363.004 Base-Backbone interact. energy: -1.573 local terms energy: -398.266857 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -117.876 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 944 Temperature: 1.000000 Total energy: -1152.535793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.535793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.730126 (E_RNA) where: Base-Base interactions energy: -780.469 where: short stacking energy: -330.975 Base-Backbone interact. energy: -1.359 local terms energy: -371.902013 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 944 Temperature: 1.050000 Total energy: -1077.633751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.633751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.088986 (E_RNA) where: Base-Base interactions energy: -737.020 where: short stacking energy: -308.188 Base-Backbone interact. energy: -0.776 local terms energy: -340.293291 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 944 Temperature: 1.100000 Total energy: -1021.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.503162 (E_RNA) where: Base-Base interactions energy: -684.449 where: short stacking energy: -299.062 Base-Backbone interact. energy: -0.118 local terms energy: -337.936084 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 944 Temperature: 1.150000 Total energy: -971.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.397376 (E_RNA) where: Base-Base interactions energy: -645.700 where: short stacking energy: -268.222 Base-Backbone interact. energy: -0.670 local terms energy: -326.027099 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 944 Temperature: 1.200000 Total energy: -871.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.353432 (E_RNA) where: Base-Base interactions energy: -597.555 where: short stacking energy: -253.053 Base-Backbone interact. energy: 2.121 local terms energy: -278.919896 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 944 Temperature: 1.250000 Total energy: -744.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983177 (E_RNA) where: Base-Base interactions energy: -486.478 where: short stacking energy: -226.924 Base-Backbone interact. energy: -0.565 local terms energy: -257.939730 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 944 Temperature: 1.300000 Total energy: -754.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.893871 (E_RNA) where: Base-Base interactions energy: -509.436 where: short stacking energy: -212.995 Base-Backbone interact. energy: -1.404 local terms energy: -244.053459 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 944 Temperature: 1.350000 Total energy: -668.288504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.288504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.715493 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -189.013 Base-Backbone interact. energy: -1.692 local terms energy: -249.325264 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 945 Temperature: 0.900000 Total energy: -1246.929946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.929946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.868063 (E_RNA) where: Base-Base interactions energy: -851.954 where: short stacking energy: -361.580 Base-Backbone interact. energy: -3.172 local terms energy: -392.741840 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -82.158 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -112.539 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 945 Temperature: 0.950000 Total energy: -1220.996723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.996723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.512746 (E_RNA) where: Base-Base interactions energy: -838.142 where: short stacking energy: -371.962 Base-Backbone interact. energy: 0.970 local terms energy: -384.341040 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -111.143 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 945 Temperature: 1.000000 Total energy: -1132.264654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.264654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.778863 (E_RNA) where: Base-Base interactions energy: -775.213 where: short stacking energy: -327.250 Base-Backbone interact. energy: -0.063 local terms energy: -357.502740 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -73.465 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -95.108 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 945 Temperature: 1.050000 Total energy: -1052.404316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.756787 (E_RNA) where: Base-Base interactions energy: -713.077 where: short stacking energy: -304.922 Base-Backbone interact. energy: 0.867 local terms energy: -340.547175 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -96.408 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 945 Temperature: 1.100000 Total energy: -1039.697144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.697144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.212051 (E_RNA) where: Base-Base interactions energy: -702.436 where: short stacking energy: -303.133 Base-Backbone interact. energy: 2.852 local terms energy: -341.627916 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -74.765 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 945 Temperature: 1.150000 Total energy: -950.234806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.561964 (E_RNA) where: Base-Base interactions energy: -653.065 where: short stacking energy: -272.390 Base-Backbone interact. energy: -0.438 local terms energy: -297.058794 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 945 Temperature: 1.200000 Total energy: -918.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.008582 (E_RNA) where: Base-Base interactions energy: -609.511 where: short stacking energy: -270.054 Base-Backbone interact. energy: 0.252 local terms energy: -310.748828 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 945 Temperature: 1.250000 Total energy: -809.698272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.698272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.215605 (E_RNA) where: Base-Base interactions energy: -534.593 where: short stacking energy: -224.114 Base-Backbone interact. energy: -0.810 local terms energy: -274.812190 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 945 Temperature: 1.300000 Total energy: -699.153595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.153595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.863512 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.061 local terms energy: -248.680821 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 945 Temperature: 1.350000 Total energy: -675.481201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.481201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.231581 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -198.380 Base-Backbone interact. energy: -1.019 local terms energy: -245.400264 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 946 Temperature: 0.900000 Total energy: -1259.438399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.438399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.332931 (E_RNA) where: Base-Base interactions energy: -868.901 where: short stacking energy: -360.169 Base-Backbone interact. energy: -1.923 local terms energy: -389.508511 where: bonds (distance) C4'-P energy: -68.671 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -112.114 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 946 Temperature: 0.950000 Total energy: -1209.203720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.203720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.594811 (E_RNA) where: Base-Base interactions energy: -843.240 where: short stacking energy: -352.300 Base-Backbone interact. energy: -0.696 local terms energy: -365.658922 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -109.753 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 946 Temperature: 1.000000 Total energy: -1088.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.751013 (E_RNA) where: Base-Base interactions energy: -758.952 where: short stacking energy: -327.895 Base-Backbone interact. energy: -1.158 local terms energy: -328.640626 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 946 Temperature: 1.050000 Total energy: -1013.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.373611 (E_RNA) where: Base-Base interactions energy: -682.791 where: short stacking energy: -298.212 Base-Backbone interact. energy: 2.405 local terms energy: -333.987592 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 946 Temperature: 1.100000 Total energy: -1032.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.081241 (E_RNA) where: Base-Base interactions energy: -701.624 where: short stacking energy: -292.207 Base-Backbone interact. energy: -1.486 local terms energy: -329.970744 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 946 Temperature: 1.150000 Total energy: -953.930187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.930187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.095689 (E_RNA) where: Base-Base interactions energy: -629.356 where: short stacking energy: -294.481 Base-Backbone interact. energy: 0.461 local terms energy: -327.200179 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -72.423 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 946 Temperature: 1.200000 Total energy: -905.752802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.615342 (E_RNA) where: Base-Base interactions energy: -618.895 where: short stacking energy: -268.915 Base-Backbone interact. energy: -0.806 local terms energy: -286.914363 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 946 Temperature: 1.250000 Total energy: -806.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.413246 (E_RNA) where: Base-Base interactions energy: -531.464 where: short stacking energy: -230.295 Base-Backbone interact. energy: 0.349 local terms energy: -276.298296 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 946 Temperature: 1.300000 Total energy: -713.223930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.223930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.315249 (E_RNA) where: Base-Base interactions energy: -475.590 where: short stacking energy: -236.561 Base-Backbone interact. energy: -0.508 local terms energy: -239.216513 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 946 Temperature: 1.350000 Total energy: -680.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.153537 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -202.121 Base-Backbone interact. energy: 4.626 local terms energy: -248.526181 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 947 Temperature: 0.900000 Total energy: -1251.524051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.524051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.602258 (E_RNA) where: Base-Base interactions energy: -870.861 where: short stacking energy: -379.516 Base-Backbone interact. energy: 0.525 local terms energy: -381.266070 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 947 Temperature: 0.950000 Total energy: -1200.637729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.637729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.787914 (E_RNA) where: Base-Base interactions energy: -846.153 where: short stacking energy: -342.420 Base-Backbone interact. energy: 3.582 local terms energy: -358.217247 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -79.753 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -107.679 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 947 Temperature: 1.000000 Total energy: -1124.160475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.160475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.460597 (E_RNA) where: Base-Base interactions energy: -773.156 where: short stacking energy: -333.261 Base-Backbone interact. energy: -0.112 local terms energy: -351.193251 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -100.735 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 947 Temperature: 1.050000 Total energy: -1061.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.023702 (E_RNA) where: Base-Base interactions energy: -713.310 where: short stacking energy: -313.108 Base-Backbone interact. energy: -1.141 local terms energy: -347.572826 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -101.811 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 947 Temperature: 1.100000 Total energy: -1003.643976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.643976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.509038 (E_RNA) where: Base-Base interactions energy: -674.964 where: short stacking energy: -286.149 Base-Backbone interact. energy: -0.466 local terms energy: -329.079095 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -87.014 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 947 Temperature: 1.150000 Total energy: -978.436214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.436214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.091066 (E_RNA) where: Base-Base interactions energy: -659.700 where: short stacking energy: -302.430 Base-Backbone interact. energy: 0.264 local terms energy: -319.655766 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -91.133 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 947 Temperature: 1.200000 Total energy: -879.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.636562 (E_RNA) where: Base-Base interactions energy: -581.056 where: short stacking energy: -255.456 Base-Backbone interact. energy: -1.541 local terms energy: -298.039351 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 947 Temperature: 1.250000 Total energy: -820.266864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.266864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.416190 (E_RNA) where: Base-Base interactions energy: -546.696 where: short stacking energy: -247.689 Base-Backbone interact. energy: -0.654 local terms energy: -274.065500 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 947 Temperature: 1.300000 Total energy: -693.004103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.004103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.219927 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -192.132 Base-Backbone interact. energy: 5.142 local terms energy: -260.281539 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 947 Temperature: 1.350000 Total energy: -680.088617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.088617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.863245 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -187.959 Base-Backbone interact. energy: 0.384 local terms energy: -264.476251 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 948 Temperature: 0.900000 Total energy: -1232.178935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.178935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.732020 (E_RNA) where: Base-Base interactions energy: -851.767 where: short stacking energy: -365.894 Base-Backbone interact. energy: -1.210 local terms energy: -379.754929 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 948 Temperature: 0.950000 Total energy: -1212.725685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.377741 (E_RNA) where: Base-Base interactions energy: -838.126 where: short stacking energy: -342.905 Base-Backbone interact. energy: -2.465 local terms energy: -372.786904 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -74.684 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -112.367 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 948 Temperature: 1.000000 Total energy: -1118.976010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.976010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.465973 (E_RNA) where: Base-Base interactions energy: -764.737 where: short stacking energy: -323.250 Base-Backbone interact. energy: -2.316 local terms energy: -352.413533 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -105.411 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 948 Temperature: 1.050000 Total energy: -1104.856499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.856499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.382834 (E_RNA) where: Base-Base interactions energy: -759.211 where: short stacking energy: -322.198 Base-Backbone interact. energy: -0.960 local terms energy: -345.212169 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 948 Temperature: 1.100000 Total energy: -1034.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.219597 (E_RNA) where: Base-Base interactions energy: -702.183 where: short stacking energy: -294.688 Base-Backbone interact. energy: 2.703 local terms energy: -335.739497 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -63.102 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 948 Temperature: 1.150000 Total energy: -963.954324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.954324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.845224 (E_RNA) where: Base-Base interactions energy: -655.235 where: short stacking energy: -280.299 Base-Backbone interact. energy: 0.230 local terms energy: -310.840152 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 948 Temperature: 1.200000 Total energy: -906.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.382644 (E_RNA) where: Base-Base interactions energy: -627.170 where: short stacking energy: -276.896 Base-Backbone interact. energy: -0.517 local terms energy: -279.695289 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 948 Temperature: 1.250000 Total energy: -850.354840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.337457 (E_RNA) where: Base-Base interactions energy: -563.480 where: short stacking energy: -240.170 Base-Backbone interact. energy: 5.485 local terms energy: -293.341858 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 948 Temperature: 1.300000 Total energy: -720.805608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.805608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.560493 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -196.031 Base-Backbone interact. energy: 2.164 local terms energy: -271.082514 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 948 Temperature: 1.350000 Total energy: -693.901755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.901755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.554998 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -188.918 Base-Backbone interact. energy: -1.190 local terms energy: -237.984478 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 949 Temperature: 0.900000 Total energy: -1256.404444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.404444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.172193 (E_RNA) where: Base-Base interactions energy: -856.087 where: short stacking energy: -368.872 Base-Backbone interact. energy: -1.186 local terms energy: -399.899770 where: bonds (distance) C4'-P energy: -72.463 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -111.050 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 949 Temperature: 0.950000 Total energy: -1140.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.146647 (E_RNA) where: Base-Base interactions energy: -790.928 where: short stacking energy: -335.276 Base-Backbone interact. energy: -2.099 local terms energy: -348.119123 where: bonds (distance) C4'-P energy: -72.551 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 949 Temperature: 1.000000 Total energy: -1192.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.271225 (E_RNA) where: Base-Base interactions energy: -828.301 where: short stacking energy: -354.631 Base-Backbone interact. energy: -1.329 local terms energy: -363.640811 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -109.221 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 949 Temperature: 1.050000 Total energy: -1066.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.212595 (E_RNA) where: Base-Base interactions energy: -714.301 where: short stacking energy: -309.134 Base-Backbone interact. energy: -0.472 local terms energy: -352.439665 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -93.332 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 949 Temperature: 1.100000 Total energy: -1073.865775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.865775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.403430 (E_RNA) where: Base-Base interactions energy: -744.079 where: short stacking energy: -306.690 Base-Backbone interact. energy: 1.326 local terms energy: -331.650255 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 949 Temperature: 1.150000 Total energy: -942.745136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.745136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.333054 (E_RNA) where: Base-Base interactions energy: -630.005 where: short stacking energy: -270.435 Base-Backbone interact. energy: -1.496 local terms energy: -311.832305 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -78.077 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 949 Temperature: 1.200000 Total energy: -922.591458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.591458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.201461 (E_RNA) where: Base-Base interactions energy: -623.594 where: short stacking energy: -290.523 Base-Backbone interact. energy: -1.461 local terms energy: -298.146155 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -68.349 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 949 Temperature: 1.250000 Total energy: -827.851347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.851347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.127281 (E_RNA) where: Base-Base interactions energy: -541.746 where: short stacking energy: -229.062 Base-Backbone interact. energy: 0.032 local terms energy: -287.412593 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 949 Temperature: 1.300000 Total energy: -705.311293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.311293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.801912 (E_RNA) where: Base-Base interactions energy: -456.699 where: short stacking energy: -213.320 Base-Backbone interact. energy: -0.831 local terms energy: -249.271933 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 949 Temperature: 1.350000 Total energy: -687.048178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.048178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.891682 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -186.249 Base-Backbone interact. energy: -1.677 local terms energy: -243.572801 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 950 Temperature: 0.900000 Total energy: -1225.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.889749 (E_RNA) where: Base-Base interactions energy: -829.781 where: short stacking energy: -366.370 Base-Backbone interact. energy: -2.356 local terms energy: -393.752654 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -83.360 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -114.041 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 950 Temperature: 0.950000 Total energy: -1176.663792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.663792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.445804 (E_RNA) where: Base-Base interactions energy: -814.468 where: short stacking energy: -328.204 Base-Backbone interact. energy: 1.729 local terms energy: -364.706359 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -75.215 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -96.635 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 950 Temperature: 1.000000 Total energy: -1201.969919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.011291 (E_RNA) where: Base-Base interactions energy: -842.727 where: short stacking energy: -355.490 Base-Backbone interact. energy: -2.093 local terms energy: -359.191087 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -106.055 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 950 Temperature: 1.050000 Total energy: -1072.450995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.450995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.983234 (E_RNA) where: Base-Base interactions energy: -733.272 where: short stacking energy: -309.858 Base-Backbone interact. energy: -0.784 local terms energy: -338.927934 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 950 Temperature: 1.100000 Total energy: -1101.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.968985 (E_RNA) where: Base-Base interactions energy: -758.756 where: short stacking energy: -332.863 Base-Backbone interact. energy: -0.655 local terms energy: -342.557192 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 950 Temperature: 1.150000 Total energy: -969.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.287174 (E_RNA) where: Base-Base interactions energy: -638.397 where: short stacking energy: -284.424 Base-Backbone interact. energy: -0.496 local terms energy: -331.394410 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 950 Temperature: 1.200000 Total energy: -829.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.830799 (E_RNA) where: Base-Base interactions energy: -537.332 where: short stacking energy: -231.756 Base-Backbone interact. energy: -0.720 local terms energy: -292.778111 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -69.609 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 950 Temperature: 1.250000 Total energy: -856.402965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.780925 (E_RNA) where: Base-Base interactions energy: -581.264 where: short stacking energy: -249.009 Base-Backbone interact. energy: 2.875 local terms energy: -278.392080 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 950 Temperature: 1.300000 Total energy: -706.095960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.095960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.693173 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -197.169 Base-Backbone interact. energy: -0.696 local terms energy: -253.668072 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 950 Temperature: 1.350000 Total energy: -673.424505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.424505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.042778 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -187.424 Base-Backbone interact. energy: 2.670 local terms energy: -242.198380 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 951 Temperature: 0.900000 Total energy: -1233.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.732332 (E_RNA) where: Base-Base interactions energy: -839.408 where: short stacking energy: -369.569 Base-Backbone interact. energy: -1.043 local terms energy: -393.281324 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -84.552 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 951 Temperature: 0.950000 Total energy: -1224.455839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.455839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.051856 (E_RNA) where: Base-Base interactions energy: -860.999 where: short stacking energy: -372.857 Base-Backbone interact. energy: -2.145 local terms energy: -361.908089 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -112.363 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 951 Temperature: 1.000000 Total energy: -1131.814472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.814472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.462700 (E_RNA) where: Base-Base interactions energy: -767.795 where: short stacking energy: -311.947 Base-Backbone interact. energy: 1.999 local terms energy: -366.666845 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -85.861 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -95.913 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 951 Temperature: 1.050000 Total energy: -1060.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.419389 (E_RNA) where: Base-Base interactions energy: -721.981 where: short stacking energy: -302.864 Base-Backbone interact. energy: 5.779 local terms energy: -345.217332 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -93.897 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 951 Temperature: 1.100000 Total energy: -1034.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.639675 (E_RNA) where: Base-Base interactions energy: -679.561 where: short stacking energy: -279.605 Base-Backbone interact. energy: -1.415 local terms energy: -354.663760 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 951 Temperature: 1.150000 Total energy: -952.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.170144 (E_RNA) where: Base-Base interactions energy: -629.361 where: short stacking energy: -268.481 Base-Backbone interact. energy: -0.314 local terms energy: -323.494871 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 951 Temperature: 1.200000 Total energy: -847.642886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.642886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.883314 (E_RNA) where: Base-Base interactions energy: -561.775 where: short stacking energy: -235.484 Base-Backbone interact. energy: -4.745 local terms energy: -283.363375 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 951 Temperature: 1.250000 Total energy: -877.354983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.354983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.435482 (E_RNA) where: Base-Base interactions energy: -587.880 where: short stacking energy: -254.453 Base-Backbone interact. energy: 4.778 local terms energy: -295.333675 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 951 Temperature: 1.300000 Total energy: -710.822281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.822281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.968447 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -192.360 Base-Backbone interact. energy: 0.516 local terms energy: -278.663526 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 951 Temperature: 1.350000 Total energy: -688.143590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.143590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.660002 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -163.507 Base-Backbone interact. energy: 0.175 local terms energy: -288.012544 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 952 Temperature: 0.900000 Total energy: -1227.954858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.954858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.544633 (E_RNA) where: Base-Base interactions energy: -837.470 where: short stacking energy: -365.657 Base-Backbone interact. energy: -0.973 local terms energy: -390.101586 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -110.957 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 952 Temperature: 0.950000 Total energy: -1224.492950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.492950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.894081 (E_RNA) where: Base-Base interactions energy: -836.041 where: short stacking energy: -359.532 Base-Backbone interact. energy: -0.966 local terms energy: -387.887320 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -121.187 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 952 Temperature: 1.000000 Total energy: -1136.660730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.660730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.570851 (E_RNA) where: Base-Base interactions energy: -774.528 where: short stacking energy: -340.675 Base-Backbone interact. energy: -0.791 local terms energy: -362.251735 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -103.680 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 952 Temperature: 1.050000 Total energy: -1067.357526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.790154 (E_RNA) where: Base-Base interactions energy: -713.865 where: short stacking energy: -315.445 Base-Backbone interact. energy: -1.021 local terms energy: -352.904476 where: bonds (distance) C4'-P energy: -68.808 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -99.473 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 952 Temperature: 1.100000 Total energy: -1032.522446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.522446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.903674 (E_RNA) where: Base-Base interactions energy: -701.736 where: short stacking energy: -314.843 Base-Backbone interact. energy: -0.047 local terms energy: -331.120428 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -96.720 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 952 Temperature: 1.150000 Total energy: -964.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.225007 (E_RNA) where: Base-Base interactions energy: -656.363 where: short stacking energy: -294.034 Base-Backbone interact. energy: 0.944 local terms energy: -309.805519 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -90.305 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 952 Temperature: 1.200000 Total energy: -926.185678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.185678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.178674 (E_RNA) where: Base-Base interactions energy: -620.348 where: short stacking energy: -277.874 Base-Backbone interact. energy: -3.637 local terms energy: -303.193592 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -83.408 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 952 Temperature: 1.250000 Total energy: -825.597583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.597583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.602734 (E_RNA) where: Base-Base interactions energy: -572.501 where: short stacking energy: -256.239 Base-Backbone interact. energy: -1.484 local terms energy: -252.617905 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 952 Temperature: 1.300000 Total energy: -678.326906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.849636 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -186.350 Base-Backbone interact. energy: -0.007 local terms energy: -252.481540 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 952 Temperature: 1.350000 Total energy: -691.003990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.552639 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -183.728 Base-Backbone interact. energy: 1.297 local terms energy: -257.715944 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 953 Temperature: 0.900000 Total energy: -1216.133417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.133417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.849229 (E_RNA) where: Base-Base interactions energy: -826.810 where: short stacking energy: -362.766 Base-Backbone interact. energy: -1.278 local terms energy: -388.761372 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -109.075 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 953 Temperature: 0.950000 Total energy: -1227.721797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.721797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.434835 (E_RNA) where: Base-Base interactions energy: -851.426 where: short stacking energy: -354.164 Base-Backbone interact. energy: -1.444 local terms energy: -375.564902 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -113.329 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 953 Temperature: 1.000000 Total energy: -1120.782682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.782682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.050401 (E_RNA) where: Base-Base interactions energy: -763.963 where: short stacking energy: -321.155 Base-Backbone interact. energy: -1.101 local terms energy: -355.985594 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -94.918 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 953 Temperature: 1.050000 Total energy: -1070.455693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.455693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.628009 (E_RNA) where: Base-Base interactions energy: -743.295 where: short stacking energy: -311.833 Base-Backbone interact. energy: -0.997 local terms energy: -326.335920 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -92.939 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 953 Temperature: 1.100000 Total energy: -1012.350568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.350568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.141384 (E_RNA) where: Base-Base interactions energy: -680.662 where: short stacking energy: -293.598 Base-Backbone interact. energy: 0.264 local terms energy: -332.743759 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 953 Temperature: 1.150000 Total energy: -955.129167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.129167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.887975 (E_RNA) where: Base-Base interactions energy: -642.286 where: short stacking energy: -280.212 Base-Backbone interact. energy: -0.586 local terms energy: -313.015615 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 953 Temperature: 1.200000 Total energy: -906.029843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.029843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.591004 (E_RNA) where: Base-Base interactions energy: -608.050 where: short stacking energy: -260.391 Base-Backbone interact. energy: 2.076 local terms energy: -300.616660 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 953 Temperature: 1.250000 Total energy: -808.474406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.474406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.018993 (E_RNA) where: Base-Base interactions energy: -550.650 where: short stacking energy: -229.110 Base-Backbone interact. energy: 3.319 local terms energy: -262.688737 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 953 Temperature: 1.300000 Total energy: -713.273957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.273957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.772493 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -206.828 Base-Backbone interact. energy: -0.480 local terms energy: -270.260598 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 953 Temperature: 1.350000 Total energy: -663.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.418964 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -188.344 Base-Backbone interact. energy: 0.688 local terms energy: -246.923749 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 954 Temperature: 0.900000 Total energy: -1247.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.730758 (E_RNA) where: Base-Base interactions energy: -860.718 where: short stacking energy: -375.501 Base-Backbone interact. energy: -1.818 local terms energy: -385.194762 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -79.213 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -118.229 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 954 Temperature: 0.950000 Total energy: -1209.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.243410 (E_RNA) where: Base-Base interactions energy: -835.149 where: short stacking energy: -353.752 Base-Backbone interact. energy: -1.188 local terms energy: -373.907262 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -108.400 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 954 Temperature: 1.000000 Total energy: -1114.589297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.589297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.101522 (E_RNA) where: Base-Base interactions energy: -755.008 where: short stacking energy: -341.272 Base-Backbone interact. energy: -2.513 local terms energy: -357.580639 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -105.529 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 954 Temperature: 1.050000 Total energy: -1085.138592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.912457 (E_RNA) where: Base-Base interactions energy: -746.577 where: short stacking energy: -293.969 Base-Backbone interact. energy: -0.510 local terms energy: -338.824747 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -87.870 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 954 Temperature: 1.100000 Total energy: -987.983756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.983756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.372979 (E_RNA) where: Base-Base interactions energy: -662.418 where: short stacking energy: -297.654 Base-Backbone interact. energy: -1.722 local terms energy: -324.233079 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -93.354 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 954 Temperature: 1.150000 Total energy: -1002.480295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.480295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.628860 (E_RNA) where: Base-Base interactions energy: -668.132 where: short stacking energy: -291.856 Base-Backbone interact. energy: -0.168 local terms energy: -335.328942 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 954 Temperature: 1.200000 Total energy: -860.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.087249 (E_RNA) where: Base-Base interactions energy: -559.235 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.755 local terms energy: -301.097432 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 954 Temperature: 1.250000 Total energy: -810.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.309753 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -214.580 Base-Backbone interact. energy: -0.542 local terms energy: -295.456080 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 954 Temperature: 1.300000 Total energy: -709.622584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.622584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.997810 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -210.508 Base-Backbone interact. energy: -0.571 local terms energy: -237.304038 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 954 Temperature: 1.350000 Total energy: -686.462373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.462373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.223297 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -191.277 Base-Backbone interact. energy: -1.528 local terms energy: -245.474289 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 955 Temperature: 0.900000 Total energy: -1245.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.174896 (E_RNA) where: Base-Base interactions energy: -850.851 where: short stacking energy: -365.039 Base-Backbone interact. energy: -1.131 local terms energy: -394.192918 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -116.587 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 955 Temperature: 0.950000 Total energy: -1205.488517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.488517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.945155 (E_RNA) where: Base-Base interactions energy: -820.541 where: short stacking energy: -354.988 Base-Backbone interact. energy: 1.345 local terms energy: -386.749618 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -82.435 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -112.885 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 955 Temperature: 1.000000 Total energy: -1103.101193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.101193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.435866 (E_RNA) where: Base-Base interactions energy: -734.687 where: short stacking energy: -343.697 Base-Backbone interact. energy: -2.006 local terms energy: -366.743144 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -98.128 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 955 Temperature: 1.050000 Total energy: -1073.611263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.611263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.812823 (E_RNA) where: Base-Base interactions energy: -735.980 where: short stacking energy: -308.872 Base-Backbone interact. energy: 0.184 local terms energy: -338.017376 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 955 Temperature: 1.100000 Total energy: -982.349965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.349965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.799681 (E_RNA) where: Base-Base interactions energy: -634.905 where: short stacking energy: -294.024 Base-Backbone interact. energy: -0.719 local terms energy: -347.174913 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -85.145 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 955 Temperature: 1.150000 Total energy: -1015.484337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.484337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.938703 (E_RNA) where: Base-Base interactions energy: -675.992 where: short stacking energy: -313.800 Base-Backbone interact. energy: 0.210 local terms energy: -340.156425 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 955 Temperature: 1.200000 Total energy: -870.735867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.735867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.700195 (E_RNA) where: Base-Base interactions energy: -577.237 where: short stacking energy: -244.187 Base-Backbone interact. energy: 0.613 local terms energy: -296.076364 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 955 Temperature: 1.250000 Total energy: -728.310855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.310855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.913319 (E_RNA) where: Base-Base interactions energy: -464.122 where: short stacking energy: -208.156 Base-Backbone interact. energy: -1.357 local terms energy: -264.434726 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 955 Temperature: 1.300000 Total energy: -798.082281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.082281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.516708 (E_RNA) where: Base-Base interactions energy: -530.899 where: short stacking energy: -230.371 Base-Backbone interact. energy: -1.150 local terms energy: -268.467762 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 955 Temperature: 1.350000 Total energy: -683.896541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.896541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.177832 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -191.345 Base-Backbone interact. energy: 1.149 local terms energy: -264.045679 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 956 Temperature: 0.900000 Total energy: -1224.292063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.292063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.541207 (E_RNA) where: Base-Base interactions energy: -832.852 where: short stacking energy: -363.440 Base-Backbone interact. energy: -0.601 local terms energy: -391.087377 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -118.550 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 956 Temperature: 0.950000 Total energy: -1217.339012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.339012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.941190 (E_RNA) where: Base-Base interactions energy: -822.484 where: short stacking energy: -362.167 Base-Backbone interact. energy: -3.264 local terms energy: -392.193119 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -80.109 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 956 Temperature: 1.000000 Total energy: -1090.921891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.921891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.146993 (E_RNA) where: Base-Base interactions energy: -731.830 where: short stacking energy: -321.580 Base-Backbone interact. energy: -2.134 local terms energy: -357.183655 where: bonds (distance) C4'-P energy: -68.251 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -79.658 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -93.077 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 956 Temperature: 1.050000 Total energy: -1095.951269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.951269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.454490 (E_RNA) where: Base-Base interactions energy: -739.073 where: short stacking energy: -307.827 Base-Backbone interact. energy: -1.527 local terms energy: -355.854809 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 956 Temperature: 1.100000 Total energy: -1039.488556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.488556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.078309 (E_RNA) where: Base-Base interactions energy: -693.793 where: short stacking energy: -296.003 Base-Backbone interact. energy: -0.685 local terms energy: -345.601193 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -67.653 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 956 Temperature: 1.150000 Total energy: -981.796105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.796105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.246016 (E_RNA) where: Base-Base interactions energy: -657.254 where: short stacking energy: -294.537 Base-Backbone interact. energy: -1.503 local terms energy: -323.489617 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 956 Temperature: 1.200000 Total energy: -900.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.570504 (E_RNA) where: Base-Base interactions energy: -597.945 where: short stacking energy: -256.315 Base-Backbone interact. energy: -3.093 local terms energy: -299.532778 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -72.449 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 956 Temperature: 1.250000 Total energy: -711.646900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.158124 (E_RNA) where: Base-Base interactions energy: -475.434 where: short stacking energy: -196.635 Base-Backbone interact. energy: -1.417 local terms energy: -235.307056 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 956 Temperature: 1.300000 Total energy: -768.353266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.353266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.538162 (E_RNA) where: Base-Base interactions energy: -514.767 where: short stacking energy: -215.537 Base-Backbone interact. energy: 0.866 local terms energy: -256.637016 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 956 Temperature: 1.350000 Total energy: -657.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.517333 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -187.691 Base-Backbone interact. energy: 2.661 local terms energy: -236.862416 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 957 Temperature: 0.900000 Total energy: -1230.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.100243 (E_RNA) where: Base-Base interactions energy: -857.328 where: short stacking energy: -365.655 Base-Backbone interact. energy: -0.152 local terms energy: -373.620017 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -109.238 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 957 Temperature: 0.950000 Total energy: -1207.824137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.824137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.019175 (E_RNA) where: Base-Base interactions energy: -827.225 where: short stacking energy: -362.436 Base-Backbone interact. energy: -1.390 local terms energy: -379.403683 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -109.915 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 957 Temperature: 1.000000 Total energy: -1093.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.960699 (E_RNA) where: Base-Base interactions energy: -741.585 where: short stacking energy: -315.883 Base-Backbone interact. energy: -2.545 local terms energy: -349.830724 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -73.322 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -88.926 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 957 Temperature: 1.050000 Total energy: -1087.702416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.702416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.386793 (E_RNA) where: Base-Base interactions energy: -731.701 where: short stacking energy: -314.051 Base-Backbone interact. energy: -1.907 local terms energy: -354.778699 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -96.259 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 957 Temperature: 1.100000 Total energy: -1023.071570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.071570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.785650 (E_RNA) where: Base-Base interactions energy: -683.765 where: short stacking energy: -295.095 Base-Backbone interact. energy: -0.830 local terms energy: -339.190898 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 957 Temperature: 1.150000 Total energy: -973.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.696514 (E_RNA) where: Base-Base interactions energy: -647.737 where: short stacking energy: -283.099 Base-Backbone interact. energy: -0.396 local terms energy: -325.563653 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -78.076 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 957 Temperature: 1.200000 Total energy: -895.974919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.974919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.679729 (E_RNA) where: Base-Base interactions energy: -593.479 where: short stacking energy: -259.098 Base-Backbone interact. energy: -2.521 local terms energy: -300.679881 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 957 Temperature: 1.250000 Total energy: -826.522472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.522472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.794363 (E_RNA) where: Base-Base interactions energy: -532.303 where: short stacking energy: -237.867 Base-Backbone interact. energy: -0.232 local terms energy: -294.259062 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 957 Temperature: 1.300000 Total energy: -698.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.734874 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -190.679 Base-Backbone interact. energy: 0.058 local terms energy: -256.756477 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 957 Temperature: 1.350000 Total energy: -730.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.080026 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -217.956 Base-Backbone interact. energy: -1.864 local terms energy: -254.320785 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 958 Temperature: 0.900000 Total energy: -1227.119811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.119811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.855893 (E_RNA) where: Base-Base interactions energy: -832.804 where: short stacking energy: -358.653 Base-Backbone interact. energy: -1.785 local terms energy: -393.266810 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -109.584 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 958 Temperature: 0.950000 Total energy: -1227.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.822249 (E_RNA) where: Base-Base interactions energy: -842.466 where: short stacking energy: -377.843 Base-Backbone interact. energy: -3.205 local terms energy: -382.151668 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -56.295 tors. eta vs tors. theta energy: -115.880 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 958 Temperature: 1.000000 Total energy: -1114.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.261308 (E_RNA) where: Base-Base interactions energy: -770.492 where: short stacking energy: -324.324 Base-Backbone interact. energy: -2.043 local terms energy: -342.725649 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -70.145 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 958 Temperature: 1.050000 Total energy: -1080.020757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.020757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.655375 (E_RNA) where: Base-Base interactions energy: -728.639 where: short stacking energy: -325.214 Base-Backbone interact. energy: -0.798 local terms energy: -351.218646 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 958 Temperature: 1.100000 Total energy: -1038.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.433187 (E_RNA) where: Base-Base interactions energy: -705.770 where: short stacking energy: -307.741 Base-Backbone interact. energy: 0.587 local terms energy: -334.249719 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -98.933 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 958 Temperature: 1.150000 Total energy: -971.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.202999 (E_RNA) where: Base-Base interactions energy: -660.129 where: short stacking energy: -282.953 Base-Backbone interact. energy: -1.120 local terms energy: -310.953536 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -84.070 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 958 Temperature: 1.200000 Total energy: -911.528143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.528143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.189056 (E_RNA) where: Base-Base interactions energy: -614.035 where: short stacking energy: -280.823 Base-Backbone interact. energy: -1.117 local terms energy: -297.037109 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -81.875 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 958 Temperature: 1.250000 Total energy: -797.710022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.710022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673986 (E_RNA) where: Base-Base interactions energy: -524.167 where: short stacking energy: -207.498 Base-Backbone interact. energy: -0.825 local terms energy: -277.681924 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 958 Temperature: 1.300000 Total energy: -713.004145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.172378 (E_RNA) where: Base-Base interactions energy: -450.519 where: short stacking energy: -190.836 Base-Backbone interact. energy: 0.463 local terms energy: -264.116090 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 958 Temperature: 1.350000 Total energy: -676.968761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.968761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.338382 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -194.754 Base-Backbone interact. energy: -1.622 local terms energy: -246.012835 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 959 Temperature: 0.900000 Total energy: -1235.217856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.217856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.608872 (E_RNA) where: Base-Base interactions energy: -858.733 where: short stacking energy: -376.220 Base-Backbone interact. energy: -2.001 local terms energy: -374.875234 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -109.303 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 959 Temperature: 0.950000 Total energy: -1214.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.065616 (E_RNA) where: Base-Base interactions energy: -836.956 where: short stacking energy: -351.763 Base-Backbone interact. energy: -0.455 local terms energy: -377.655245 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -71.641 flat angles C4'-P-C4' energy: -82.430 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 959 Temperature: 1.000000 Total energy: -1118.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.239216 (E_RNA) where: Base-Base interactions energy: -769.515 where: short stacking energy: -333.079 Base-Backbone interact. energy: -1.850 local terms energy: -346.874265 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -103.490 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 959 Temperature: 1.050000 Total energy: -1054.146687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.146687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.937400 (E_RNA) where: Base-Base interactions energy: -717.491 where: short stacking energy: -321.075 Base-Backbone interact. energy: -0.778 local terms energy: -336.668286 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 959 Temperature: 1.100000 Total energy: -996.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.992349 (E_RNA) where: Base-Base interactions energy: -657.750 where: short stacking energy: -283.639 Base-Backbone interact. energy: -2.262 local terms energy: -336.980503 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 959 Temperature: 1.150000 Total energy: -970.217252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.217252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.976855 (E_RNA) where: Base-Base interactions energy: -639.830 where: short stacking energy: -262.034 Base-Backbone interact. energy: -1.171 local terms energy: -329.975678 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -90.196 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 959 Temperature: 1.200000 Total energy: -923.386406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.386406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.445697 (E_RNA) where: Base-Base interactions energy: -628.604 where: short stacking energy: -260.599 Base-Backbone interact. energy: -0.732 local terms energy: -295.109756 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 959 Temperature: 1.250000 Total energy: -827.321826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.322213 (E_RNA) where: Base-Base interactions energy: -560.709 where: short stacking energy: -232.154 Base-Backbone interact. energy: -0.785 local terms energy: -266.828441 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 959 Temperature: 1.300000 Total energy: -680.205709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.205709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.163680 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -190.777 Base-Backbone interact. energy: -0.397 local terms energy: -263.307618 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 959 Temperature: 1.350000 Total energy: -691.066097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.066097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.553659 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -189.093 Base-Backbone interact. energy: 1.955 local terms energy: -260.925473 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 960 Temperature: 0.900000 Total energy: -1248.676216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.676216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.774585 (E_RNA) where: Base-Base interactions energy: -865.042 where: short stacking energy: -365.905 Base-Backbone interact. energy: -1.569 local terms energy: -382.164294 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -82.487 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 960 Temperature: 0.950000 Total energy: -1208.233295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.233295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.635441 (E_RNA) where: Base-Base interactions energy: -821.448 where: short stacking energy: -363.632 Base-Backbone interact. energy: -1.526 local terms energy: -385.661256 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -110.184 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 960 Temperature: 1.000000 Total energy: -1147.500222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.500222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.997598 (E_RNA) where: Base-Base interactions energy: -779.368 where: short stacking energy: -328.986 Base-Backbone interact. energy: -1.142 local terms energy: -367.487796 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 960 Temperature: 1.050000 Total energy: -1095.877837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.877837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.575261 (E_RNA) where: Base-Base interactions energy: -740.729 where: short stacking energy: -311.470 Base-Backbone interact. energy: -1.242 local terms energy: -354.605087 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -99.798 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 960 Temperature: 1.100000 Total energy: -1006.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.437197 (E_RNA) where: Base-Base interactions energy: -688.859 where: short stacking energy: -297.914 Base-Backbone interact. energy: -0.714 local terms energy: -317.864802 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 960 Temperature: 1.150000 Total energy: -961.647259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.869421 (E_RNA) where: Base-Base interactions energy: -654.603 where: short stacking energy: -266.678 Base-Backbone interact. energy: -1.168 local terms energy: -306.098988 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 960 Temperature: 1.200000 Total energy: -917.845634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.845634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.839320 (E_RNA) where: Base-Base interactions energy: -627.738 where: short stacking energy: -269.125 Base-Backbone interact. energy: -0.270 local terms energy: -290.830777 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 960 Temperature: 1.250000 Total energy: -770.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.916566 (E_RNA) where: Base-Base interactions energy: -516.341 where: short stacking energy: -231.936 Base-Backbone interact. energy: 0.109 local terms energy: -257.685092 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 960 Temperature: 1.300000 Total energy: -680.268163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.268163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330662 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -188.653 Base-Backbone interact. energy: 0.853 local terms energy: -246.069516 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 960 Temperature: 1.350000 Total energy: -725.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.849742 (E_RNA) where: Base-Base interactions energy: -482.203 where: short stacking energy: -217.692 Base-Backbone interact. energy: 0.686 local terms energy: -246.332684 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 961 Temperature: 0.900000 Total energy: -1246.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.431924 (E_RNA) where: Base-Base interactions energy: -860.809 where: short stacking energy: -363.349 Base-Backbone interact. energy: -1.368 local terms energy: -384.254801 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -117.493 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 961 Temperature: 0.950000 Total energy: -1202.449810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.449810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.866653 (E_RNA) where: Base-Base interactions energy: -826.194 where: short stacking energy: -356.002 Base-Backbone interact. energy: -1.917 local terms energy: -374.756308 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -110.980 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 961 Temperature: 1.000000 Total energy: -1144.245370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.245370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.061018 (E_RNA) where: Base-Base interactions energy: -808.002 where: short stacking energy: -328.247 Base-Backbone interact. energy: 0.064 local terms energy: -337.122837 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -102.719 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 961 Temperature: 1.050000 Total energy: -1038.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.163543 (E_RNA) where: Base-Base interactions energy: -685.980 where: short stacking energy: -297.256 Base-Backbone interact. energy: -1.962 local terms energy: -351.221433 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -79.241 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -95.184 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 961 Temperature: 1.100000 Total energy: -1015.938216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.938216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.853748 (E_RNA) where: Base-Base interactions energy: -673.915 where: short stacking energy: -294.253 Base-Backbone interact. energy: -2.143 local terms energy: -340.795440 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -86.776 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 961 Temperature: 1.150000 Total energy: -956.678525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.678525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.795094 (E_RNA) where: Base-Base interactions energy: -639.927 where: short stacking energy: -274.035 Base-Backbone interact. energy: -0.280 local terms energy: -316.588109 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 961 Temperature: 1.200000 Total energy: -917.300800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.300800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.924538 (E_RNA) where: Base-Base interactions energy: -615.133 where: short stacking energy: -274.873 Base-Backbone interact. energy: 0.206 local terms energy: -302.997016 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -76.875 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 961 Temperature: 1.250000 Total energy: -780.684083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.684083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198193 (E_RNA) where: Base-Base interactions energy: -520.866 where: short stacking energy: -225.309 Base-Backbone interact. energy: 3.312 local terms energy: -263.644534 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 961 Temperature: 1.300000 Total energy: -674.041665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.975533 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -191.983 Base-Backbone interact. energy: -0.565 local terms energy: -258.239360 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 961 Temperature: 1.350000 Total energy: -691.985872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.985872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.548820 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -189.090 Base-Backbone interact. energy: -2.359 local terms energy: -245.858256 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -64.386 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 962 Temperature: 0.900000 Total energy: -1252.980265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.980265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.586545 (E_RNA) where: Base-Base interactions energy: -877.399 where: short stacking energy: -371.569 Base-Backbone interact. energy: -0.753 local terms energy: -375.433857 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -116.741 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 962 Temperature: 0.950000 Total energy: -1210.061748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.061748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.211949 (E_RNA) where: Base-Base interactions energy: -826.777 where: short stacking energy: -363.696 Base-Backbone interact. energy: -0.742 local terms energy: -382.693177 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -111.555 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 962 Temperature: 1.000000 Total energy: -1123.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.690140 (E_RNA) where: Base-Base interactions energy: -789.774 where: short stacking energy: -328.158 Base-Backbone interact. energy: 0.895 local terms energy: -334.810643 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 962 Temperature: 1.050000 Total energy: -1047.675579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.675579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.851961 (E_RNA) where: Base-Base interactions energy: -721.411 where: short stacking energy: -318.121 Base-Backbone interact. energy: -0.845 local terms energy: -326.596092 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -79.634 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -94.165 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 962 Temperature: 1.100000 Total energy: -997.051831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.051831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.007073 (E_RNA) where: Base-Base interactions energy: -673.680 where: short stacking energy: -309.594 Base-Backbone interact. energy: -1.729 local terms energy: -322.598122 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -87.290 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 962 Temperature: 1.150000 Total energy: -961.753570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.274373 (E_RNA) where: Base-Base interactions energy: -642.587 where: short stacking energy: -288.773 Base-Backbone interact. energy: -0.469 local terms energy: -319.219160 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -95.421 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 962 Temperature: 1.200000 Total energy: -898.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.036848 (E_RNA) where: Base-Base interactions energy: -597.206 where: short stacking energy: -256.088 Base-Backbone interact. energy: -0.299 local terms energy: -301.531809 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 962 Temperature: 1.250000 Total energy: -786.309869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.309869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.320725 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -214.237 Base-Backbone interact. energy: -1.935 local terms energy: -285.764812 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 962 Temperature: 1.300000 Total energy: -714.926693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.926693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.896514 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -202.956 Base-Backbone interact. energy: -1.485 local terms energy: -255.420580 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 962 Temperature: 1.350000 Total energy: -675.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.419568 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -184.102 Base-Backbone interact. energy: 0.305 local terms energy: -258.368559 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 963 Temperature: 0.900000 Total energy: -1266.192805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.192805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.431673 (E_RNA) where: Base-Base interactions energy: -892.650 where: short stacking energy: -388.012 Base-Backbone interact. energy: 0.921 local terms energy: -374.701947 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -106.989 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 963 Temperature: 0.950000 Total energy: -1192.786391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.786391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.958998 (E_RNA) where: Base-Base interactions energy: -814.044 where: short stacking energy: -350.804 Base-Backbone interact. energy: -1.244 local terms energy: -377.670790 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -79.320 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -104.150 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 963 Temperature: 1.000000 Total energy: -1135.831925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.831925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.402373 (E_RNA) where: Base-Base interactions energy: -781.605 where: short stacking energy: -324.326 Base-Backbone interact. energy: -0.638 local terms energy: -354.159971 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 963 Temperature: 1.050000 Total energy: -1061.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.069822 (E_RNA) where: Base-Base interactions energy: -713.625 where: short stacking energy: -321.800 Base-Backbone interact. energy: -0.452 local terms energy: -348.993616 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -94.816 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 963 Temperature: 1.100000 Total energy: -1049.055537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.055537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.595519 (E_RNA) where: Base-Base interactions energy: -701.573 where: short stacking energy: -310.642 Base-Backbone interact. energy: 0.175 local terms energy: -348.197861 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -68.700 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -96.052 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 963 Temperature: 1.150000 Total energy: -987.523129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.523129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.022508 (E_RNA) where: Base-Base interactions energy: -647.137 where: short stacking energy: -278.343 Base-Backbone interact. energy: 0.173 local terms energy: -341.058173 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -74.850 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 963 Temperature: 1.200000 Total energy: -894.064737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.064737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.333550 (E_RNA) where: Base-Base interactions energy: -595.030 where: short stacking energy: -263.542 Base-Backbone interact. energy: 0.187 local terms energy: -299.490160 where: bonds (distance) C4'-P energy: -66.605 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 963 Temperature: 1.250000 Total energy: -812.612253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.612253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.036780 (E_RNA) where: Base-Base interactions energy: -535.639 where: short stacking energy: -232.494 Base-Backbone interact. energy: -1.427 local terms energy: -276.971103 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 963 Temperature: 1.300000 Total energy: -698.859617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.859617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.194708 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -194.204 Base-Backbone interact. energy: -1.264 local terms energy: -265.053003 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -67.175 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 963 Temperature: 1.350000 Total energy: -690.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.082441 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -192.429 Base-Backbone interact. energy: 0.134 local terms energy: -258.985545 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 964 Temperature: 0.900000 Total energy: -1261.231445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.231445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.495323 (E_RNA) where: Base-Base interactions energy: -877.185 where: short stacking energy: -375.128 Base-Backbone interact. energy: 1.727 local terms energy: -386.037789 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -114.169 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 964 Temperature: 0.950000 Total energy: -1201.340437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.340437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.729397 (E_RNA) where: Base-Base interactions energy: -830.670 where: short stacking energy: -346.501 Base-Backbone interact. energy: -1.379 local terms energy: -369.680950 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 964 Temperature: 1.000000 Total energy: -1097.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.826198 (E_RNA) where: Base-Base interactions energy: -745.546 where: short stacking energy: -323.879 Base-Backbone interact. energy: -1.834 local terms energy: -350.446204 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 964 Temperature: 1.050000 Total energy: -1081.426720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.426720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.692164 (E_RNA) where: Base-Base interactions energy: -735.373 where: short stacking energy: -296.720 Base-Backbone interact. energy: -1.076 local terms energy: -346.242912 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 964 Temperature: 1.100000 Total energy: -1028.463221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.463221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.144465 (E_RNA) where: Base-Base interactions energy: -694.983 where: short stacking energy: -298.772 Base-Backbone interact. energy: -0.929 local terms energy: -333.231639 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -87.944 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 964 Temperature: 1.150000 Total energy: -994.921566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.921566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.703710 (E_RNA) where: Base-Base interactions energy: -679.053 where: short stacking energy: -309.293 Base-Backbone interact. energy: -0.519 local terms energy: -316.131045 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 964 Temperature: 1.200000 Total energy: -895.966552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.966552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.625156 (E_RNA) where: Base-Base interactions energy: -598.275 where: short stacking energy: -264.849 Base-Backbone interact. energy: 0.718 local terms energy: -299.068367 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -69.225 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 964 Temperature: 1.250000 Total energy: -797.053668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.053668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.958190 (E_RNA) where: Base-Base interactions energy: -523.639 where: short stacking energy: -222.018 Base-Backbone interact. energy: -1.052 local terms energy: -273.267250 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 964 Temperature: 1.300000 Total energy: -710.783763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.783763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.451287 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -190.216 Base-Backbone interact. energy: 0.838 local terms energy: -259.948384 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -71.901 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 964 Temperature: 1.350000 Total energy: -695.637847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.637847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.161054 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -199.861 Base-Backbone interact. energy: -0.273 local terms energy: -254.253018 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 965 Temperature: 0.900000 Total energy: -1235.533956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.533956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.028196 (E_RNA) where: Base-Base interactions energy: -848.345 where: short stacking energy: -359.552 Base-Backbone interact. energy: -3.288 local terms energy: -384.395366 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -85.653 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -117.907 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 965 Temperature: 0.950000 Total energy: -1204.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.219298 (E_RNA) where: Base-Base interactions energy: -825.756 where: short stacking energy: -353.967 Base-Backbone interact. energy: -2.569 local terms energy: -377.894128 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -113.270 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 965 Temperature: 1.000000 Total energy: -1072.214309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.214309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.824566 (E_RNA) where: Base-Base interactions energy: -712.274 where: short stacking energy: -319.366 Base-Backbone interact. energy: -1.096 local terms energy: -360.454924 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -101.446 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 965 Temperature: 1.050000 Total energy: -1111.189315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.189315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.485790 (E_RNA) where: Base-Base interactions energy: -778.382 where: short stacking energy: -322.684 Base-Backbone interact. energy: -0.456 local terms energy: -332.648079 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -73.491 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 965 Temperature: 1.100000 Total energy: -1000.768885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.768885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.511716 (E_RNA) where: Base-Base interactions energy: -661.154 where: short stacking energy: -282.342 Base-Backbone interact. energy: -0.958 local terms energy: -339.399255 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 965 Temperature: 1.150000 Total energy: -985.198964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.198964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.710677 (E_RNA) where: Base-Base interactions energy: -659.759 where: short stacking energy: -282.199 Base-Backbone interact. energy: 1.732 local terms energy: -327.683722 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 965 Temperature: 1.200000 Total energy: -913.929401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.929401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.115402 (E_RNA) where: Base-Base interactions energy: -610.407 where: short stacking energy: -256.172 Base-Backbone interact. energy: -1.731 local terms energy: -302.977224 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 965 Temperature: 1.250000 Total energy: -803.426698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.426698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.357127 (E_RNA) where: Base-Base interactions energy: -529.218 where: short stacking energy: -229.313 Base-Backbone interact. energy: -1.720 local terms energy: -273.419168 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 965 Temperature: 1.300000 Total energy: -700.143276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.663829 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -192.452 Base-Backbone interact. energy: -1.611 local terms energy: -250.080062 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 965 Temperature: 1.350000 Total energy: -714.085875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.085875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.799773 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -200.144 Base-Backbone interact. energy: -0.606 local terms energy: -267.531818 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 966 Temperature: 0.900000 Total energy: -1259.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.348324 (E_RNA) where: Base-Base interactions energy: -889.317 where: short stacking energy: -375.053 Base-Backbone interact. energy: -2.046 local terms energy: -368.985330 where: bonds (distance) C4'-P energy: -58.153 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -82.759 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -111.269 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 966 Temperature: 0.950000 Total energy: -1203.897155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.897155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.455741 (E_RNA) where: Base-Base interactions energy: -821.532 where: short stacking energy: -359.845 Base-Backbone interact. energy: -1.309 local terms energy: -381.615100 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -118.684 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 966 Temperature: 1.000000 Total energy: -1133.296977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.296977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.688095 (E_RNA) where: Base-Base interactions energy: -783.479 where: short stacking energy: -326.158 Base-Backbone interact. energy: -1.270 local terms energy: -348.939332 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -53.732 tors. eta vs tors. theta energy: -97.822 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 966 Temperature: 1.050000 Total energy: -1093.085899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.085899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.567880 (E_RNA) where: Base-Base interactions energy: -750.515 where: short stacking energy: -333.820 Base-Backbone interact. energy: -0.834 local terms energy: -342.218812 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -103.027 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 966 Temperature: 1.100000 Total energy: -1034.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.472770 (E_RNA) where: Base-Base interactions energy: -711.020 where: short stacking energy: -309.442 Base-Backbone interact. energy: 1.051 local terms energy: -325.503948 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -98.184 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 966 Temperature: 1.150000 Total energy: -1007.966224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.966224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.893784 (E_RNA) where: Base-Base interactions energy: -681.290 where: short stacking energy: -280.071 Base-Backbone interact. energy: -0.580 local terms energy: -327.023670 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 966 Temperature: 1.200000 Total energy: -910.658856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.658856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.731654 (E_RNA) where: Base-Base interactions energy: -600.285 where: short stacking energy: -257.637 Base-Backbone interact. energy: -0.481 local terms energy: -310.965225 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 966 Temperature: 1.250000 Total energy: -822.940792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.940792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.386155 (E_RNA) where: Base-Base interactions energy: -545.545 where: short stacking energy: -236.569 Base-Backbone interact. energy: 0.171 local terms energy: -278.012037 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 966 Temperature: 1.300000 Total energy: -668.003323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.003323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.217158 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -182.204 Base-Backbone interact. energy: -0.182 local terms energy: -254.582999 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 966 Temperature: 1.350000 Total energy: -673.760486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.760486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082379 (E_RNA) where: Base-Base interactions energy: -448.286 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.916 local terms energy: -224.880143 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 967 Temperature: 0.900000 Total energy: -1268.461375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.461375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.997611 (E_RNA) where: Base-Base interactions energy: -889.371 where: short stacking energy: -370.361 Base-Backbone interact. energy: -1.985 local terms energy: -377.641171 where: bonds (distance) C4'-P energy: -71.875 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -113.242 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 967 Temperature: 0.950000 Total energy: -1217.550510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.550510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.307020 (E_RNA) where: Base-Base interactions energy: -825.379 where: short stacking energy: -355.546 Base-Backbone interact. energy: -0.428 local terms energy: -392.499366 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -77.736 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -114.956 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 967 Temperature: 1.000000 Total energy: -1143.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.107796 (E_RNA) where: Base-Base interactions energy: -780.386 where: short stacking energy: -330.139 Base-Backbone interact. energy: -1.028 local terms energy: -362.694540 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -104.659 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 967 Temperature: 1.050000 Total energy: -1080.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.242027 (E_RNA) where: Base-Base interactions energy: -742.436 where: short stacking energy: -317.027 Base-Backbone interact. energy: -1.185 local terms energy: -337.620708 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -99.008 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 967 Temperature: 1.100000 Total energy: -1021.895964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.895964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.168761 (E_RNA) where: Base-Base interactions energy: -681.634 where: short stacking energy: -299.567 Base-Backbone interact. energy: -1.090 local terms energy: -340.444287 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 967 Temperature: 1.150000 Total energy: -1004.246472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.246472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.636925 (E_RNA) where: Base-Base interactions energy: -682.642 where: short stacking energy: -298.964 Base-Backbone interact. energy: -0.536 local terms energy: -325.459134 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -86.646 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 967 Temperature: 1.200000 Total energy: -928.505289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.505289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.305179 (E_RNA) where: Base-Base interactions energy: -613.406 where: short stacking energy: -275.500 Base-Backbone interact. energy: -1.680 local terms energy: -314.219036 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 967 Temperature: 1.250000 Total energy: -818.705343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.705343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.594580 (E_RNA) where: Base-Base interactions energy: -544.466 where: short stacking energy: -221.914 Base-Backbone interact. energy: 0.106 local terms energy: -275.234519 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 967 Temperature: 1.300000 Total energy: -796.009869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.009869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.216631 (E_RNA) where: Base-Base interactions energy: -516.985 where: short stacking energy: -228.741 Base-Backbone interact. energy: 5.016 local terms energy: -285.247496 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 967 Temperature: 1.350000 Total energy: -705.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.834886 (E_RNA) where: Base-Base interactions energy: -463.268 where: short stacking energy: -211.567 Base-Backbone interact. energy: 0.628 local terms energy: -243.195263 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 968 Temperature: 0.900000 Total energy: -1248.504064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.640030 (E_RNA) where: Base-Base interactions energy: -874.505 where: short stacking energy: -379.118 Base-Backbone interact. energy: -0.634 local terms energy: -373.500941 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -106.789 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 968 Temperature: 0.950000 Total energy: -1208.513545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.513545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.819323 (E_RNA) where: Base-Base interactions energy: -822.823 where: short stacking energy: -361.147 Base-Backbone interact. energy: -0.755 local terms energy: -385.241673 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -69.309 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -116.926 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 968 Temperature: 1.000000 Total energy: -1118.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.213624 (E_RNA) where: Base-Base interactions energy: -756.869 where: short stacking energy: -323.929 Base-Backbone interact. energy: -1.240 local terms energy: -361.105011 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 968 Temperature: 1.050000 Total energy: -1053.787634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.787634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.343456 (E_RNA) where: Base-Base interactions energy: -711.422 where: short stacking energy: -309.377 Base-Backbone interact. energy: 0.814 local terms energy: -343.735324 where: bonds (distance) C4'-P energy: -67.885 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -94.839 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 968 Temperature: 1.100000 Total energy: -1020.518236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.302394 (E_RNA) where: Base-Base interactions energy: -696.298 where: short stacking energy: -296.005 Base-Backbone interact. energy: 0.255 local terms energy: -328.258904 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -94.805 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 968 Temperature: 1.150000 Total energy: -990.944046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.944046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.678072 (E_RNA) where: Base-Base interactions energy: -657.666 where: short stacking energy: -285.253 Base-Backbone interact. energy: -1.019 local terms energy: -332.992633 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 968 Temperature: 1.200000 Total energy: -922.809001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.809001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.309190 (E_RNA) where: Base-Base interactions energy: -630.551 where: short stacking energy: -251.285 Base-Backbone interact. energy: -0.848 local terms energy: -291.909602 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 968 Temperature: 1.250000 Total energy: -781.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.538249 (E_RNA) where: Base-Base interactions energy: -519.924 where: short stacking energy: -210.309 Base-Backbone interact. energy: -1.148 local terms energy: -261.466437 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 968 Temperature: 1.300000 Total energy: -771.628572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.628572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.321732 (E_RNA) where: Base-Base interactions energy: -521.061 where: short stacking energy: -218.485 Base-Backbone interact. energy: 2.072 local terms energy: -253.333148 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 968 Temperature: 1.350000 Total energy: -706.809543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.809543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.051020 (E_RNA) where: Base-Base interactions energy: -459.012 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.681 local terms energy: -248.357970 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 969 Temperature: 0.900000 Total energy: -1228.836857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.836857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.851106 (E_RNA) where: Base-Base interactions energy: -841.697 where: short stacking energy: -362.876 Base-Backbone interact. energy: -0.679 local terms energy: -387.475422 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 969 Temperature: 0.950000 Total energy: -1213.695419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.695419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.323477 (E_RNA) where: Base-Base interactions energy: -829.490 where: short stacking energy: -364.442 Base-Backbone interact. energy: -0.488 local terms energy: -384.344906 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 969 Temperature: 1.000000 Total energy: -1133.011607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.011607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.559323 (E_RNA) where: Base-Base interactions energy: -772.614 where: short stacking energy: -331.805 Base-Backbone interact. energy: -2.756 local terms energy: -358.189330 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -74.164 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -98.137 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 969 Temperature: 1.050000 Total energy: -1051.264328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.264328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.973581 (E_RNA) where: Base-Base interactions energy: -720.887 where: short stacking energy: -323.031 Base-Backbone interact. energy: -0.228 local terms energy: -330.858754 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 969 Temperature: 1.100000 Total energy: -1008.501512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.501512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.641145 (E_RNA) where: Base-Base interactions energy: -683.793 where: short stacking energy: -285.822 Base-Backbone interact. energy: -0.589 local terms energy: -324.259518 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 969 Temperature: 1.150000 Total energy: -1016.377062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.377062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.078377 (E_RNA) where: Base-Base interactions energy: -690.621 where: short stacking energy: -281.439 Base-Backbone interact. energy: 1.304 local terms energy: -327.761320 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -53.742 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 969 Temperature: 1.200000 Total energy: -943.110182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.110182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.455503 (E_RNA) where: Base-Base interactions energy: -648.705 where: short stacking energy: -269.085 Base-Backbone interact. energy: 3.527 local terms energy: -298.277325 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 969 Temperature: 1.250000 Total energy: -787.026461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.149855 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -212.637 Base-Backbone interact. energy: -1.738 local terms energy: -281.666920 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 969 Temperature: 1.300000 Total energy: -791.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.494241 (E_RNA) where: Base-Base interactions energy: -496.971 where: short stacking energy: -210.085 Base-Backbone interact. energy: -0.629 local terms energy: -295.893580 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 969 Temperature: 1.350000 Total energy: -677.028046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.028046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.787053 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -166.755 Base-Backbone interact. energy: -1.394 local terms energy: -242.225497 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 970 Temperature: 0.900000 Total energy: -1235.157907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.157907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.546278 (E_RNA) where: Base-Base interactions energy: -856.153 where: short stacking energy: -374.431 Base-Backbone interact. energy: -1.906 local terms energy: -377.487643 where: bonds (distance) C4'-P energy: -61.727 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -114.874 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 970 Temperature: 0.950000 Total energy: -1220.765611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.765611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.964803 (E_RNA) where: Base-Base interactions energy: -827.770 where: short stacking energy: -363.456 Base-Backbone interact. energy: 0.654 local terms energy: -393.848699 where: bonds (distance) C4'-P energy: -72.218 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -81.962 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 970 Temperature: 1.000000 Total energy: -1159.993637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.993637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.377956 (E_RNA) where: Base-Base interactions energy: -788.233 where: short stacking energy: -348.317 Base-Backbone interact. energy: -1.904 local terms energy: -370.240169 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -101.652 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 970 Temperature: 1.050000 Total energy: -1072.284758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.284758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.879756 (E_RNA) where: Base-Base interactions energy: -718.448 where: short stacking energy: -307.196 Base-Backbone interact. energy: -0.315 local terms energy: -354.117626 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -94.480 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 970 Temperature: 1.100000 Total energy: -1025.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.512218 (E_RNA) where: Base-Base interactions energy: -699.042 where: short stacking energy: -306.483 Base-Backbone interact. energy: -0.807 local terms energy: -326.663027 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 970 Temperature: 1.150000 Total energy: -976.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.208385 (E_RNA) where: Base-Base interactions energy: -666.494 where: short stacking energy: -282.356 Base-Backbone interact. energy: -1.088 local terms energy: -309.626320 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 970 Temperature: 1.200000 Total energy: -967.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.666633 (E_RNA) where: Base-Base interactions energy: -654.134 where: short stacking energy: -280.323 Base-Backbone interact. energy: -1.676 local terms energy: -312.856483 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -85.976 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 970 Temperature: 1.250000 Total energy: -818.804318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.804318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.724561 (E_RNA) where: Base-Base interactions energy: -538.076 where: short stacking energy: -215.235 Base-Backbone interact. energy: -0.880 local terms energy: -280.768788 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 970 Temperature: 1.300000 Total energy: -796.123254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.123254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.562528 (E_RNA) where: Base-Base interactions energy: -529.806 where: short stacking energy: -217.547 Base-Backbone interact. energy: 0.480 local terms energy: -267.236875 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 970 Temperature: 1.350000 Total energy: -651.096306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.096306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.184825 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -186.398 Base-Backbone interact. energy: 1.160 local terms energy: -229.610272 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 971 Temperature: 0.900000 Total energy: -1237.050876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.050876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.389686 (E_RNA) where: Base-Base interactions energy: -850.028 where: short stacking energy: -373.461 Base-Backbone interact. energy: -2.096 local terms energy: -385.265468 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -112.435 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 971 Temperature: 0.950000 Total energy: -1217.775996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.775996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.430973 (E_RNA) where: Base-Base interactions energy: -825.901 where: short stacking energy: -365.041 Base-Backbone interact. energy: -0.965 local terms energy: -391.565377 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -87.235 flat angles P-C4'-P energy: -56.343 tors. eta vs tors. theta energy: -114.540 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 971 Temperature: 1.000000 Total energy: -1176.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.150240 (E_RNA) where: Base-Base interactions energy: -806.738 where: short stacking energy: -352.837 Base-Backbone interact. energy: -0.564 local terms energy: -369.848708 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -79.567 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -108.862 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 971 Temperature: 1.050000 Total energy: -1095.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.851216 (E_RNA) where: Base-Base interactions energy: -753.616 where: short stacking energy: -321.453 Base-Backbone interact. energy: -0.932 local terms energy: -341.302797 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 971 Temperature: 1.100000 Total energy: -1029.958089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.958089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.128742 (E_RNA) where: Base-Base interactions energy: -715.485 where: short stacking energy: -303.991 Base-Backbone interact. energy: -0.947 local terms energy: -314.696670 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 971 Temperature: 1.150000 Total energy: -1024.180700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.180700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.948375 (E_RNA) where: Base-Base interactions energy: -702.002 where: short stacking energy: -294.629 Base-Backbone interact. energy: -1.060 local terms energy: -321.886829 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 971 Temperature: 1.200000 Total energy: -907.468232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.468232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.363139 (E_RNA) where: Base-Base interactions energy: -614.238 where: short stacking energy: -264.825 Base-Backbone interact. energy: -2.213 local terms energy: -291.911888 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 971 Temperature: 1.250000 Total energy: -817.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.524129 (E_RNA) where: Base-Base interactions energy: -533.605 where: short stacking energy: -217.954 Base-Backbone interact. energy: -2.568 local terms energy: -282.350373 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 971 Temperature: 1.300000 Total energy: -786.072174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.072174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.300966 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -226.993 Base-Backbone interact. energy: 1.847 local terms energy: -259.582483 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 971 Temperature: 1.350000 Total energy: -667.335395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.335395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.971478 (E_RNA) where: Base-Base interactions energy: -460.588 where: short stacking energy: -207.663 Base-Backbone interact. energy: -1.767 local terms energy: -205.615884 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 972 Temperature: 0.900000 Total energy: -1232.085997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.085997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.361357 (E_RNA) where: Base-Base interactions energy: -838.895 where: short stacking energy: -368.544 Base-Backbone interact. energy: 0.460 local terms energy: -393.925778 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -84.771 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -113.546 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 972 Temperature: 0.950000 Total energy: -1216.320886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.320886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.817796 (E_RNA) where: Base-Base interactions energy: -834.710 where: short stacking energy: -353.333 Base-Backbone interact. energy: -0.917 local terms energy: -381.190792 where: bonds (distance) C4'-P energy: -72.471 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -81.956 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -106.484 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 972 Temperature: 1.000000 Total energy: -1189.011961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.011961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.564546 (E_RNA) where: Base-Base interactions energy: -805.577 where: short stacking energy: -338.030 Base-Backbone interact. energy: -0.573 local terms energy: -383.414364 where: bonds (distance) C4'-P energy: -67.873 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -105.931 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 972 Temperature: 1.050000 Total energy: -1076.869162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.052068 (E_RNA) where: Base-Base interactions energy: -754.404 where: short stacking energy: -323.327 Base-Backbone interact. energy: 0.297 local terms energy: -322.944604 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -69.230 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -92.580 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 972 Temperature: 1.100000 Total energy: -1031.550288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.550288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.388881 (E_RNA) where: Base-Base interactions energy: -698.752 where: short stacking energy: -315.067 Base-Backbone interact. energy: 1.991 local terms energy: -335.627969 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -97.043 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 972 Temperature: 1.150000 Total energy: -990.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.938400 (E_RNA) where: Base-Base interactions energy: -679.453 where: short stacking energy: -289.856 Base-Backbone interact. energy: -0.500 local terms energy: -310.985592 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 972 Temperature: 1.200000 Total energy: -915.909259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.909259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.168817 (E_RNA) where: Base-Base interactions energy: -625.683 where: short stacking energy: -274.602 Base-Backbone interact. energy: -0.394 local terms energy: -292.091342 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 972 Temperature: 1.250000 Total energy: -802.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.306415 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -228.812 Base-Backbone interact. energy: -0.932 local terms energy: -259.717350 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 972 Temperature: 1.300000 Total energy: -788.517832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.517832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.212465 (E_RNA) where: Base-Base interactions energy: -527.430 where: short stacking energy: -221.382 Base-Backbone interact. energy: 3.182 local terms energy: -264.964791 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 972 Temperature: 1.350000 Total energy: -644.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170022 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -176.260 Base-Backbone interact. energy: 0.883 local terms energy: -243.767703 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 973 Temperature: 0.900000 Total energy: -1234.544487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.544487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.078080 (E_RNA) where: Base-Base interactions energy: -854.996 where: short stacking energy: -372.260 Base-Backbone interact. energy: 3.493 local terms energy: -383.575336 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -115.474 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 973 Temperature: 0.950000 Total energy: -1187.631842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.506006 (E_RNA) where: Base-Base interactions energy: -811.722 where: short stacking energy: -340.091 Base-Backbone interact. energy: 1.078 local terms energy: -377.862701 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -97.867 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 973 Temperature: 1.000000 Total energy: -1166.746656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.746656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.608835 (E_RNA) where: Base-Base interactions energy: -788.900 where: short stacking energy: -324.955 Base-Backbone interact. energy: -0.882 local terms energy: -377.826823 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -78.281 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -104.271 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 973 Temperature: 1.050000 Total energy: -1021.867617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.249337 (E_RNA) where: Base-Base interactions energy: -710.072 where: short stacking energy: -300.970 Base-Backbone interact. energy: 2.154 local terms energy: -314.331478 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 973 Temperature: 1.100000 Total energy: -1025.866063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.866063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.138396 (E_RNA) where: Base-Base interactions energy: -682.615 where: short stacking energy: -306.605 Base-Backbone interact. energy: -0.630 local terms energy: -343.893207 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -95.546 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 973 Temperature: 1.150000 Total energy: -1030.398105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.919995 (E_RNA) where: Base-Base interactions energy: -709.205 where: short stacking energy: -295.886 Base-Backbone interact. energy: -0.863 local terms energy: -320.851985 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -74.121 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 973 Temperature: 1.200000 Total energy: -909.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.010132 (E_RNA) where: Base-Base interactions energy: -602.408 where: short stacking energy: -267.077 Base-Backbone interact. energy: -0.941 local terms energy: -307.661333 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 973 Temperature: 1.250000 Total energy: -799.688686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.688686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.459378 (E_RNA) where: Base-Base interactions energy: -515.771 where: short stacking energy: -219.642 Base-Backbone interact. energy: -2.372 local terms energy: -283.316150 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 973 Temperature: 1.300000 Total energy: -743.620858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.620858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.011051 (E_RNA) where: Base-Base interactions energy: -502.088 where: short stacking energy: -210.628 Base-Backbone interact. energy: -0.654 local terms energy: -242.268804 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 973 Temperature: 1.350000 Total energy: -673.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350314 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -188.070 Base-Backbone interact. energy: 3.252 local terms energy: -235.732918 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 974 Temperature: 0.900000 Total energy: -1237.414738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.414738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.700636 (E_RNA) where: Base-Base interactions energy: -845.414 where: short stacking energy: -371.260 Base-Backbone interact. energy: 2.440 local terms energy: -394.727331 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -112.769 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 974 Temperature: 0.950000 Total energy: -1206.694351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.694351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.078461 (E_RNA) where: Base-Base interactions energy: -839.324 where: short stacking energy: -341.913 Base-Backbone interact. energy: -2.520 local terms energy: -365.234958 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -102.370 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 974 Temperature: 1.000000 Total energy: -1181.520239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.520239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.168515 (E_RNA) where: Base-Base interactions energy: -809.502 where: short stacking energy: -343.871 Base-Backbone interact. energy: -1.440 local terms energy: -371.226634 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -75.942 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -109.874 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 974 Temperature: 1.050000 Total energy: -1050.249705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.249705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.766510 (E_RNA) where: Base-Base interactions energy: -724.353 where: short stacking energy: -302.074 Base-Backbone interact. energy: -0.373 local terms energy: -326.040407 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 974 Temperature: 1.100000 Total energy: -1028.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.301266 (E_RNA) where: Base-Base interactions energy: -711.423 where: short stacking energy: -286.233 Base-Backbone interact. energy: -0.152 local terms energy: -317.726247 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -78.003 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 974 Temperature: 1.150000 Total energy: -1020.043527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.043527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.342707 (E_RNA) where: Base-Base interactions energy: -690.780 where: short stacking energy: -308.999 Base-Backbone interact. energy: -0.642 local terms energy: -328.920903 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -92.939 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 974 Temperature: 1.200000 Total energy: -872.077695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.077695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.409135 (E_RNA) where: Base-Base interactions energy: -566.543 where: short stacking energy: -244.339 Base-Backbone interact. energy: 0.729 local terms energy: -307.594958 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 974 Temperature: 1.250000 Total energy: -804.817453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.817453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.704459 (E_RNA) where: Base-Base interactions energy: -544.019 where: short stacking energy: -239.578 Base-Backbone interact. energy: 2.709 local terms energy: -265.394589 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 974 Temperature: 1.300000 Total energy: -810.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.805090 (E_RNA) where: Base-Base interactions energy: -524.922 where: short stacking energy: -215.276 Base-Backbone interact. energy: 1.436 local terms energy: -288.319846 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 974 Temperature: 1.350000 Total energy: -673.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.883841 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -199.021 Base-Backbone interact. energy: -1.957 local terms energy: -257.563343 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 975 Temperature: 0.900000 Total energy: -1245.826061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.826061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.193755 (E_RNA) where: Base-Base interactions energy: -826.978 where: short stacking energy: -352.080 Base-Backbone interact. energy: 1.037 local terms energy: -420.252622 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -84.806 flat angles P-C4'-P energy: -63.906 tors. eta vs tors. theta energy: -114.701 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 975 Temperature: 0.950000 Total energy: -1210.958694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.958694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.791467 (E_RNA) where: Base-Base interactions energy: -823.030 where: short stacking energy: -359.614 Base-Backbone interact. energy: -2.229 local terms energy: -387.532561 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -117.299 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 975 Temperature: 1.000000 Total energy: -1184.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.187880 (E_RNA) where: Base-Base interactions energy: -815.450 where: short stacking energy: -338.839 Base-Backbone interact. energy: 0.124 local terms energy: -369.861899 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -70.835 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -49.678 tors. eta vs tors. theta energy: -108.397 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 975 Temperature: 1.050000 Total energy: -1055.831997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.831997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.707818 (E_RNA) where: Base-Base interactions energy: -708.200 where: short stacking energy: -309.902 Base-Backbone interact. energy: 0.430 local terms energy: -348.938708 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 975 Temperature: 1.100000 Total energy: -991.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.843297 (E_RNA) where: Base-Base interactions energy: -661.550 where: short stacking energy: -281.123 Base-Backbone interact. energy: 0.012 local terms energy: -333.305700 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 975 Temperature: 1.150000 Total energy: -1043.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.529366 (E_RNA) where: Base-Base interactions energy: -707.168 where: short stacking energy: -324.632 Base-Backbone interact. energy: 0.586 local terms energy: -337.947844 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -109.440 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 975 Temperature: 1.200000 Total energy: -912.340004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.830988 (E_RNA) where: Base-Base interactions energy: -619.046 where: short stacking energy: -298.185 Base-Backbone interact. energy: 2.281 local terms energy: -296.065628 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -74.409 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 975 Temperature: 1.250000 Total energy: -798.456835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.627285 (E_RNA) where: Base-Base interactions energy: -531.352 where: short stacking energy: -232.291 Base-Backbone interact. energy: -2.144 local terms energy: -266.131072 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 975 Temperature: 1.300000 Total energy: -769.660114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.660114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.886671 (E_RNA) where: Base-Base interactions energy: -495.989 where: short stacking energy: -218.237 Base-Backbone interact. energy: 2.738 local terms energy: -282.635787 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 975 Temperature: 1.350000 Total energy: -679.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.140584 (E_RNA) where: Base-Base interactions energy: -441.225 where: short stacking energy: -200.821 Base-Backbone interact. energy: 1.139 local terms energy: -241.054666 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 976 Temperature: 0.900000 Total energy: -1239.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.318279 (E_RNA) where: Base-Base interactions energy: -844.138 where: short stacking energy: -366.704 Base-Backbone interact. energy: -0.191 local terms energy: -396.988733 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -83.632 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -111.516 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 976 Temperature: 0.950000 Total energy: -1222.729070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.729070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.063927 (E_RNA) where: Base-Base interactions energy: -846.480 where: short stacking energy: -357.961 Base-Backbone interact. energy: 0.230 local terms energy: -376.813166 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -88.978 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -108.493 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 976 Temperature: 1.000000 Total energy: -1152.352555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.352555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.461122 (E_RNA) where: Base-Base interactions energy: -793.005 where: short stacking energy: -337.472 Base-Backbone interact. energy: 0.350 local terms energy: -360.806195 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -54.749 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 976 Temperature: 1.050000 Total energy: -1037.783092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.783092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.154091 (E_RNA) where: Base-Base interactions energy: -697.813 where: short stacking energy: -298.632 Base-Backbone interact. energy: -0.278 local terms energy: -340.063260 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -96.140 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 976 Temperature: 1.100000 Total energy: -1041.177669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.506188 (E_RNA) where: Base-Base interactions energy: -710.555 where: short stacking energy: -313.495 Base-Backbone interact. energy: -1.020 local terms energy: -329.931320 where: bonds (distance) C4'-P energy: -66.805 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 976 Temperature: 1.150000 Total energy: -973.118359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.118359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.278847 (E_RNA) where: Base-Base interactions energy: -669.007 where: short stacking energy: -265.529 Base-Backbone interact. energy: 0.165 local terms energy: -304.437026 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 976 Temperature: 1.200000 Total energy: -928.493629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.493629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.410061 (E_RNA) where: Base-Base interactions energy: -621.041 where: short stacking energy: -279.358 Base-Backbone interact. energy: -0.036 local terms energy: -308.332990 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 976 Temperature: 1.250000 Total energy: -835.595336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.595336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.302776 (E_RNA) where: Base-Base interactions energy: -519.332 where: short stacking energy: -226.787 Base-Backbone interact. energy: -3.465 local terms energy: -313.506017 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 976 Temperature: 1.300000 Total energy: -789.833271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.833271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.542832 (E_RNA) where: Base-Base interactions energy: -514.551 where: short stacking energy: -209.427 Base-Backbone interact. energy: -2.740 local terms energy: -273.251456 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 976 Temperature: 1.350000 Total energy: -638.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.003060 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -171.863 Base-Backbone interact. energy: -2.039 local terms energy: -234.461447 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 977 Temperature: 0.900000 Total energy: -1240.514303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.514303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.528200 (E_RNA) where: Base-Base interactions energy: -845.179 where: short stacking energy: -369.120 Base-Backbone interact. energy: -0.385 local terms energy: -395.964119 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -86.712 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -119.128 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 977 Temperature: 0.950000 Total energy: -1180.876558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.876558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.868432 (E_RNA) where: Base-Base interactions energy: -810.018 where: short stacking energy: -326.519 Base-Backbone interact. energy: -0.774 local terms energy: -371.076341 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -84.188 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -95.900 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 977 Temperature: 1.000000 Total energy: -1184.726788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.726788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.791368 (E_RNA) where: Base-Base interactions energy: -809.785 where: short stacking energy: -348.511 Base-Backbone interact. energy: -0.605 local terms energy: -375.401494 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -114.799 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 977 Temperature: 1.050000 Total energy: -1067.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.631261 (E_RNA) where: Base-Base interactions energy: -716.571 where: short stacking energy: -300.199 Base-Backbone interact. energy: -1.357 local terms energy: -349.703408 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -100.190 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 977 Temperature: 1.100000 Total energy: -1003.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.725797 (E_RNA) where: Base-Base interactions energy: -701.986 where: short stacking energy: -292.060 Base-Backbone interact. energy: -1.546 local terms energy: -300.193246 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -85.039 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 977 Temperature: 1.150000 Total energy: -994.679931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.679931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.630676 (E_RNA) where: Base-Base interactions energy: -659.695 where: short stacking energy: -287.049 Base-Backbone interact. energy: -2.424 local terms energy: -333.512208 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 977 Temperature: 1.200000 Total energy: -888.522443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.522443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.982544 (E_RNA) where: Base-Base interactions energy: -623.334 where: short stacking energy: -249.897 Base-Backbone interact. energy: -1.968 local terms energy: -263.680546 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 977 Temperature: 1.250000 Total energy: -788.112068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.679174 (E_RNA) where: Base-Base interactions energy: -525.965 where: short stacking energy: -219.512 Base-Backbone interact. energy: -2.698 local terms energy: -260.016202 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 977 Temperature: 1.300000 Total energy: -750.022816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.556686 (E_RNA) where: Base-Base interactions energy: -505.718 where: short stacking energy: -208.421 Base-Backbone interact. energy: 1.739 local terms energy: -247.577496 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 977 Temperature: 1.350000 Total energy: -656.185074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.888527 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -159.885 Base-Backbone interact. energy: 0.290 local terms energy: -236.444814 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 978 Temperature: 0.900000 Total energy: -1266.883093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.883093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.183510 (E_RNA) where: Base-Base interactions energy: -860.655 where: short stacking energy: -367.411 Base-Backbone interact. energy: -0.607 local terms energy: -405.922312 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -119.441 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 978 Temperature: 0.950000 Total energy: -1183.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.951846 (E_RNA) where: Base-Base interactions energy: -809.440 where: short stacking energy: -334.801 Base-Backbone interact. energy: -0.905 local terms energy: -373.607152 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -79.923 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -100.425 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 978 Temperature: 1.000000 Total energy: -1198.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.199307 (E_RNA) where: Base-Base interactions energy: -825.979 where: short stacking energy: -345.979 Base-Backbone interact. energy: -2.046 local terms energy: -372.174455 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -111.707 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 978 Temperature: 1.050000 Total energy: -1076.852999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.852999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.691572 (E_RNA) where: Base-Base interactions energy: -726.349 where: short stacking energy: -311.041 Base-Backbone interact. energy: -0.935 local terms energy: -350.407843 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -71.188 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 978 Temperature: 1.100000 Total energy: -1029.232898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.232898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.339561 (E_RNA) where: Base-Base interactions energy: -701.731 where: short stacking energy: -292.587 Base-Backbone interact. energy: -0.811 local terms energy: -326.797886 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 978 Temperature: 1.150000 Total energy: -967.348289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.069522 (E_RNA) where: Base-Base interactions energy: -650.559 where: short stacking energy: -272.262 Base-Backbone interact. energy: -0.684 local terms energy: -316.826955 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 978 Temperature: 1.200000 Total energy: -893.188988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.188988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.229385 (E_RNA) where: Base-Base interactions energy: -600.243 where: short stacking energy: -248.104 Base-Backbone interact. energy: -0.720 local terms energy: -293.266654 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 978 Temperature: 1.250000 Total energy: -806.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.655391 (E_RNA) where: Base-Base interactions energy: -523.674 where: short stacking energy: -227.675 Base-Backbone interact. energy: -0.091 local terms energy: -282.891002 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 978 Temperature: 1.300000 Total energy: -739.535887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.535887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.850491 (E_RNA) where: Base-Base interactions energy: -489.640 where: short stacking energy: -209.184 Base-Backbone interact. energy: 0.807 local terms energy: -252.017127 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 978 Temperature: 1.350000 Total energy: -684.298307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.298307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652930 (E_RNA) where: Base-Base interactions energy: -461.588 where: short stacking energy: -204.689 Base-Backbone interact. energy: -1.174 local terms energy: -222.891162 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 979 Temperature: 0.900000 Total energy: -1241.927069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.927069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.611152 (E_RNA) where: Base-Base interactions energy: -848.826 where: short stacking energy: -362.363 Base-Backbone interact. energy: -0.408 local terms energy: -393.377718 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -74.944 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 979 Temperature: 0.950000 Total energy: -1195.294242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.294242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.889856 (E_RNA) where: Base-Base interactions energy: -822.856 where: short stacking energy: -352.814 Base-Backbone interact. energy: -1.919 local terms energy: -371.114221 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -111.776 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 979 Temperature: 1.000000 Total energy: -1169.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.489878 (E_RNA) where: Base-Base interactions energy: -818.136 where: short stacking energy: -342.108 Base-Backbone interact. energy: -0.030 local terms energy: -352.324422 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -103.438 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 979 Temperature: 1.050000 Total energy: -1047.431497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.431497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.831163 (E_RNA) where: Base-Base interactions energy: -714.119 where: short stacking energy: -301.596 Base-Backbone interact. energy: -1.092 local terms energy: -332.620704 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -97.450 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 979 Temperature: 1.100000 Total energy: -1048.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.077923 (E_RNA) where: Base-Base interactions energy: -715.617 where: short stacking energy: -315.924 Base-Backbone interact. energy: -1.577 local terms energy: -331.884454 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -92.151 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 979 Temperature: 1.150000 Total energy: -930.524023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.524023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.341535 (E_RNA) where: Base-Base interactions energy: -623.918 where: short stacking energy: -260.847 Base-Backbone interact. energy: -2.013 local terms energy: -305.410078 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 979 Temperature: 1.200000 Total energy: -966.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.028614 (E_RNA) where: Base-Base interactions energy: -676.473 where: short stacking energy: -300.071 Base-Backbone interact. energy: 1.317 local terms energy: -291.873023 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 979 Temperature: 1.250000 Total energy: -840.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.906195 (E_RNA) where: Base-Base interactions energy: -554.058 where: short stacking energy: -257.120 Base-Backbone interact. energy: 1.684 local terms energy: -289.532757 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 979 Temperature: 1.300000 Total energy: -736.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.520766 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -211.250 Base-Backbone interact. energy: 1.222 local terms energy: -266.877444 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 979 Temperature: 1.350000 Total energy: -701.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.718137 (E_RNA) where: Base-Base interactions energy: -467.034 where: short stacking energy: -200.677 Base-Backbone interact. energy: 2.152 local terms energy: -237.835824 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 980 Temperature: 0.900000 Total energy: -1250.416198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.416198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.795617 (E_RNA) where: Base-Base interactions energy: -875.769 where: short stacking energy: -358.928 Base-Backbone interact. energy: -1.259 local terms energy: -373.766804 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -108.462 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 980 Temperature: 0.950000 Total energy: -1192.555065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.555065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.853501 (E_RNA) where: Base-Base interactions energy: -818.185 where: short stacking energy: -354.188 Base-Backbone interact. energy: -1.021 local terms energy: -373.647563 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -110.415 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 980 Temperature: 1.000000 Total energy: -1185.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.812214 (E_RNA) where: Base-Base interactions energy: -831.768 where: short stacking energy: -380.826 Base-Backbone interact. energy: -0.617 local terms energy: -353.427459 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 980 Temperature: 1.050000 Total energy: -1073.580915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.580915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.664675 (E_RNA) where: Base-Base interactions energy: -713.521 where: short stacking energy: -324.535 Base-Backbone interact. energy: 0.665 local terms energy: -361.808090 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -75.900 flat angles C4'-P-C4' energy: -75.163 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 980 Temperature: 1.100000 Total energy: -1010.547640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.547640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.020494 (E_RNA) where: Base-Base interactions energy: -678.017 where: short stacking energy: -299.584 Base-Backbone interact. energy: -1.820 local terms energy: -331.183895 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 980 Temperature: 1.150000 Total energy: -992.210812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.210812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.483399 (E_RNA) where: Base-Base interactions energy: -665.736 where: short stacking energy: -299.911 Base-Backbone interact. energy: -1.183 local terms energy: -325.564804 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -88.036 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 980 Temperature: 1.200000 Total energy: -916.160829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.569428 (E_RNA) where: Base-Base interactions energy: -607.404 where: short stacking energy: -272.352 Base-Backbone interact. energy: 1.935 local terms energy: -312.099685 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 980 Temperature: 1.250000 Total energy: -810.854111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.854111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.248864 (E_RNA) where: Base-Base interactions energy: -545.887 where: short stacking energy: -240.043 Base-Backbone interact. energy: 1.548 local terms energy: -267.909913 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 980 Temperature: 1.300000 Total energy: -753.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.827350 (E_RNA) where: Base-Base interactions energy: -515.234 where: short stacking energy: -213.608 Base-Backbone interact. energy: -0.620 local terms energy: -238.972939 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 980 Temperature: 1.350000 Total energy: -678.393237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.393237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.420238 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -207.137 Base-Backbone interact. energy: -1.039 local terms energy: -237.253216 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 981 Temperature: 0.900000 Total energy: -1246.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.490532 (E_RNA) where: Base-Base interactions energy: -868.569 where: short stacking energy: -357.189 Base-Backbone interact. energy: 1.187 local terms energy: -380.109110 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -105.936 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 981 Temperature: 0.950000 Total energy: -1224.601043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.601043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.396683 (E_RNA) where: Base-Base interactions energy: -840.957 where: short stacking energy: -373.009 Base-Backbone interact. energy: 0.104 local terms energy: -384.544083 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -111.613 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 981 Temperature: 1.000000 Total energy: -1160.321756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.219277 (E_RNA) where: Base-Base interactions energy: -797.889 where: short stacking energy: -337.624 Base-Backbone interact. energy: -0.548 local terms energy: -362.782220 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -100.934 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 981 Temperature: 1.050000 Total energy: -1045.323765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.323765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.111946 (E_RNA) where: Base-Base interactions energy: -719.697 where: short stacking energy: -313.645 Base-Backbone interact. energy: -0.628 local terms energy: -325.786691 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -100.822 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 981 Temperature: 1.100000 Total energy: -1027.821118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.821118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.176380 (E_RNA) where: Base-Base interactions energy: -698.552 where: short stacking energy: -326.929 Base-Backbone interact. energy: -1.438 local terms energy: -329.186307 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -70.227 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -98.885 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 981 Temperature: 1.150000 Total energy: -996.589315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.589315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.919027 (E_RNA) where: Base-Base interactions energy: -681.414 where: short stacking energy: -297.778 Base-Backbone interact. energy: -0.960 local terms energy: -315.545059 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -91.215 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 981 Temperature: 1.200000 Total energy: -921.311416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.311416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.769166 (E_RNA) where: Base-Base interactions energy: -603.944 where: short stacking energy: -248.415 Base-Backbone interact. energy: -1.208 local terms energy: -316.616878 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 981 Temperature: 1.250000 Total energy: -765.455684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.455684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.148823 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -231.362 Base-Backbone interact. energy: 1.986 local terms energy: -256.930166 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 981 Temperature: 1.300000 Total energy: -808.922720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.244763 (E_RNA) where: Base-Base interactions energy: -544.162 where: short stacking energy: -218.703 Base-Backbone interact. energy: 0.076 local terms energy: -265.159171 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 981 Temperature: 1.350000 Total energy: -690.906849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.401937 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -210.758 Base-Backbone interact. energy: 1.222 local terms energy: -255.055269 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 982 Temperature: 0.900000 Total energy: -1240.869581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.869581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.815838 (E_RNA) where: Base-Base interactions energy: -869.277 where: short stacking energy: -368.416 Base-Backbone interact. energy: -0.136 local terms energy: -372.402998 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -117.192 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 982 Temperature: 0.950000 Total energy: -1221.018820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.018820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.319591 (E_RNA) where: Base-Base interactions energy: -842.040 where: short stacking energy: -343.414 Base-Backbone interact. energy: -1.003 local terms energy: -378.276526 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -80.413 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 982 Temperature: 1.000000 Total energy: -1151.088354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.088354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.793756 (E_RNA) where: Base-Base interactions energy: -785.492 where: short stacking energy: -322.615 Base-Backbone interact. energy: -1.137 local terms energy: -365.165262 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -98.105 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 982 Temperature: 1.050000 Total energy: -1031.080825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.080825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.468446 (E_RNA) where: Base-Base interactions energy: -706.536 where: short stacking energy: -300.850 Base-Backbone interact. energy: 0.088 local terms energy: -325.021082 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 982 Temperature: 1.100000 Total energy: -1035.792099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.792099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.607439 (E_RNA) where: Base-Base interactions energy: -693.186 where: short stacking energy: -307.897 Base-Backbone interact. energy: -2.071 local terms energy: -341.350727 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 982 Temperature: 1.150000 Total energy: -998.120047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.120047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.995124 (E_RNA) where: Base-Base interactions energy: -682.554 where: short stacking energy: -297.420 Base-Backbone interact. energy: -1.594 local terms energy: -314.847157 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 982 Temperature: 1.200000 Total energy: -920.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.646905 (E_RNA) where: Base-Base interactions energy: -606.307 where: short stacking energy: -253.814 Base-Backbone interact. energy: -0.697 local terms energy: -313.642734 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 982 Temperature: 1.250000 Total energy: -794.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.153918 (E_RNA) where: Base-Base interactions energy: -525.327 where: short stacking energy: -218.789 Base-Backbone interact. energy: -1.442 local terms energy: -268.385227 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 982 Temperature: 1.300000 Total energy: -802.971333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.971333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.903641 (E_RNA) where: Base-Base interactions energy: -513.163 where: short stacking energy: -213.194 Base-Backbone interact. energy: -2.577 local terms energy: -288.163948 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 982 Temperature: 1.350000 Total energy: -698.011144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.011144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.170680 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -198.878 Base-Backbone interact. energy: 1.050 local terms energy: -260.239598 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 983 Temperature: 0.900000 Total energy: -1253.210069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.828868 (E_RNA) where: Base-Base interactions energy: -867.899 where: short stacking energy: -375.344 Base-Backbone interact. energy: -0.620 local terms energy: -385.309837 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -84.460 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -115.538 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 983 Temperature: 0.950000 Total energy: -1224.509953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.509953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.089466 (E_RNA) where: Base-Base interactions energy: -851.569 where: short stacking energy: -350.405 Base-Backbone interact. energy: -0.635 local terms energy: -372.885332 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -107.113 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 983 Temperature: 1.000000 Total energy: -1163.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.725838 (E_RNA) where: Base-Base interactions energy: -812.604 where: short stacking energy: -335.969 Base-Backbone interact. energy: 0.128 local terms energy: -351.250352 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -97.952 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 983 Temperature: 1.050000 Total energy: -1054.399046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.399046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.659335 (E_RNA) where: Base-Base interactions energy: -720.559 where: short stacking energy: -314.766 Base-Backbone interact. energy: -0.895 local terms energy: -334.206081 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -97.097 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 983 Temperature: 1.100000 Total energy: -1023.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.270910 (E_RNA) where: Base-Base interactions energy: -691.058 where: short stacking energy: -277.664 Base-Backbone interact. energy: 0.226 local terms energy: -333.439616 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -88.475 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 983 Temperature: 1.150000 Total energy: -971.727738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.727738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.902030 (E_RNA) where: Base-Base interactions energy: -648.735 where: short stacking energy: -294.766 Base-Backbone interact. energy: -0.398 local terms energy: -323.768411 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -75.783 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 983 Temperature: 1.200000 Total energy: -958.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.700304 (E_RNA) where: Base-Base interactions energy: -640.429 where: short stacking energy: -277.337 Base-Backbone interact. energy: -1.325 local terms energy: -316.946273 where: bonds (distance) C4'-P energy: -72.920 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 983 Temperature: 1.250000 Total energy: -803.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.043242 (E_RNA) where: Base-Base interactions energy: -510.729 where: short stacking energy: -229.436 Base-Backbone interact. energy: -0.856 local terms energy: -294.458599 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 983 Temperature: 1.300000 Total energy: -741.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.063316 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -203.003 Base-Backbone interact. energy: -1.877 local terms energy: -252.324212 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 983 Temperature: 1.350000 Total energy: -670.041642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.041642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.177866 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -199.488 Base-Backbone interact. energy: 0.070 local terms energy: -227.190922 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 984 Temperature: 0.900000 Total energy: -1231.891840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.891840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.445453 (E_RNA) where: Base-Base interactions energy: -844.579 where: short stacking energy: -353.535 Base-Backbone interact. energy: -0.780 local terms energy: -387.086236 where: bonds (distance) C4'-P energy: -70.472 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -88.814 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -110.979 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 984 Temperature: 0.950000 Total energy: -1236.563156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.563156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.952252 (E_RNA) where: Base-Base interactions energy: -851.756 where: short stacking energy: -367.360 Base-Backbone interact. energy: -1.679 local terms energy: -383.517259 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -87.026 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 984 Temperature: 1.000000 Total energy: -1173.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.349249 (E_RNA) where: Base-Base interactions energy: -802.437 where: short stacking energy: -340.720 Base-Backbone interact. energy: -2.179 local terms energy: -368.732653 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -77.462 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -101.228 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 984 Temperature: 1.050000 Total energy: -1064.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.056847 (E_RNA) where: Base-Base interactions energy: -728.376 where: short stacking energy: -303.827 Base-Backbone interact. energy: -1.663 local terms energy: -335.017473 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 984 Temperature: 1.100000 Total energy: -1053.291812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.291812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.852741 (E_RNA) where: Base-Base interactions energy: -714.505 where: short stacking energy: -303.491 Base-Backbone interact. energy: -1.138 local terms energy: -338.209460 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 984 Temperature: 1.150000 Total energy: -965.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.932655 (E_RNA) where: Base-Base interactions energy: -656.548 where: short stacking energy: -274.119 Base-Backbone interact. energy: 0.379 local terms energy: -309.763668 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 984 Temperature: 1.200000 Total energy: -979.090516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.090516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.875570 (E_RNA) where: Base-Base interactions energy: -665.035 where: short stacking energy: -274.654 Base-Backbone interact. energy: -0.932 local terms energy: -313.908175 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -82.598 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 984 Temperature: 1.250000 Total energy: -849.299656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.670510 (E_RNA) where: Base-Base interactions energy: -583.422 where: short stacking energy: -239.482 Base-Backbone interact. energy: 0.718 local terms energy: -266.966355 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 984 Temperature: 1.300000 Total energy: -744.020013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.020013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.389282 (E_RNA) where: Base-Base interactions energy: -490.993 where: short stacking energy: -201.094 Base-Backbone interact. energy: 2.247 local terms energy: -255.642798 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 984 Temperature: 1.350000 Total energy: -667.999348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.999348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.136396 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -194.673 Base-Backbone interact. energy: -0.961 local terms energy: -224.968351 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 985 Temperature: 0.900000 Total energy: -1244.795327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.795327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.344001 (E_RNA) where: Base-Base interactions energy: -862.626 where: short stacking energy: -359.212 Base-Backbone interact. energy: -2.113 local terms energy: -380.605186 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -113.609 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 985 Temperature: 0.950000 Total energy: -1232.209863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.209863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.105651 (E_RNA) where: Base-Base interactions energy: -846.692 where: short stacking energy: -363.023 Base-Backbone interact. energy: -1.779 local terms energy: -384.634813 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -114.866 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 985 Temperature: 1.000000 Total energy: -1146.755801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.755801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.259405 (E_RNA) where: Base-Base interactions energy: -789.227 where: short stacking energy: -340.904 Base-Backbone interact. energy: 0.511 local terms energy: -358.543244 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -55.802 tors. eta vs tors. theta energy: -99.781 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 985 Temperature: 1.050000 Total energy: -1110.186124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.186124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.202520 (E_RNA) where: Base-Base interactions energy: -783.010 where: short stacking energy: -333.565 Base-Backbone interact. energy: -0.793 local terms energy: -327.399848 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 985 Temperature: 1.100000 Total energy: -1055.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.666082 (E_RNA) where: Base-Base interactions energy: -710.354 where: short stacking energy: -298.914 Base-Backbone interact. energy: -0.354 local terms energy: -345.957709 where: bonds (distance) C4'-P energy: -68.954 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -61.620 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 985 Temperature: 1.150000 Total energy: -1026.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.758556 (E_RNA) where: Base-Base interactions energy: -696.764 where: short stacking energy: -305.422 Base-Backbone interact. energy: -1.079 local terms energy: -328.915322 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -100.694 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 985 Temperature: 1.200000 Total energy: -941.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.230861 (E_RNA) where: Base-Base interactions energy: -630.990 where: short stacking energy: -281.574 Base-Backbone interact. energy: -1.022 local terms energy: -310.218772 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 985 Temperature: 1.250000 Total energy: -813.183423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.183423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.376655 (E_RNA) where: Base-Base interactions energy: -521.972 where: short stacking energy: -247.437 Base-Backbone interact. energy: -1.596 local terms energy: -290.808535 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 985 Temperature: 1.300000 Total energy: -718.371183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.371183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187929 (E_RNA) where: Base-Base interactions energy: -465.896 where: short stacking energy: -186.113 Base-Backbone interact. energy: -1.522 local terms energy: -253.770519 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 985 Temperature: 1.350000 Total energy: -691.651321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.651321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.602566 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -183.180 Base-Backbone interact. energy: 1.143 local terms energy: -253.730676 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 986 Temperature: 0.900000 Total energy: -1236.745583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.745583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.062941 (E_RNA) where: Base-Base interactions energy: -855.472 where: short stacking energy: -378.081 Base-Backbone interact. energy: -0.353 local terms energy: -383.237438 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -116.563 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 986 Temperature: 0.950000 Total energy: -1215.563922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.563922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.715641 (E_RNA) where: Base-Base interactions energy: -836.141 where: short stacking energy: -344.573 Base-Backbone interact. energy: 0.314 local terms energy: -379.888767 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -75.880 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -103.478 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 986 Temperature: 1.000000 Total energy: -1159.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.669289 (E_RNA) where: Base-Base interactions energy: -798.764 where: short stacking energy: -340.222 Base-Backbone interact. energy: -2.344 local terms energy: -359.562153 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -101.736 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 986 Temperature: 1.050000 Total energy: -1118.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.350640 (E_RNA) where: Base-Base interactions energy: -772.919 where: short stacking energy: -328.639 Base-Backbone interact. energy: -1.052 local terms energy: -345.379337 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 986 Temperature: 1.100000 Total energy: -1049.244060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.244060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.824508 (E_RNA) where: Base-Base interactions energy: -702.284 where: short stacking energy: -312.055 Base-Backbone interact. energy: -0.949 local terms energy: -347.591607 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 986 Temperature: 1.150000 Total energy: -979.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.206849 (E_RNA) where: Base-Base interactions energy: -634.602 where: short stacking energy: -266.672 Base-Backbone interact. energy: 0.089 local terms energy: -345.693719 where: bonds (distance) C4'-P energy: -71.904 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -86.414 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 986 Temperature: 1.200000 Total energy: -880.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.008950 (E_RNA) where: Base-Base interactions energy: -614.747 where: short stacking energy: -276.725 Base-Backbone interact. energy: -2.054 local terms energy: -267.207407 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 986 Temperature: 1.250000 Total energy: -802.339109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.339109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.929076 (E_RNA) where: Base-Base interactions energy: -509.732 where: short stacking energy: -197.451 Base-Backbone interact. energy: -2.884 local terms energy: -290.313060 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 986 Temperature: 1.300000 Total energy: -718.945843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.945843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.911814 (E_RNA) where: Base-Base interactions energy: -455.776 where: short stacking energy: -208.138 Base-Backbone interact. energy: 0.913 local terms energy: -265.048373 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 986 Temperature: 1.350000 Total energy: -720.524524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.524524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.872632 (E_RNA) where: Base-Base interactions energy: -457.855 where: short stacking energy: -207.877 Base-Backbone interact. energy: -1.911 local terms energy: -261.106556 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 987 Temperature: 0.900000 Total energy: -1233.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.183748 (E_RNA) where: Base-Base interactions energy: -851.958 where: short stacking energy: -375.197 Base-Backbone interact. energy: 0.260 local terms energy: -382.485957 where: bonds (distance) C4'-P energy: -73.858 bonds (distance) P-C4' energy: -74.399 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -105.250 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 987 Temperature: 0.950000 Total energy: -1235.449646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.449646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.064730 (E_RNA) where: Base-Base interactions energy: -849.686 where: short stacking energy: -359.269 Base-Backbone interact. energy: -0.208 local terms energy: -386.171582 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 987 Temperature: 1.000000 Total energy: -1163.139774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.139774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.841678 (E_RNA) where: Base-Base interactions energy: -809.253 where: short stacking energy: -333.492 Base-Backbone interact. energy: -0.810 local terms energy: -353.778695 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -80.638 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -111.849 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 987 Temperature: 1.050000 Total energy: -1142.269637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.485689 (E_RNA) where: Base-Base interactions energy: -793.243 where: short stacking energy: -340.149 Base-Backbone interact. energy: -0.319 local terms energy: -348.924175 where: bonds (distance) C4'-P energy: -73.746 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -102.056 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 987 Temperature: 1.100000 Total energy: -1036.143576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.143576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.944718 (E_RNA) where: Base-Base interactions energy: -710.705 where: short stacking energy: -313.169 Base-Backbone interact. energy: 0.117 local terms energy: -326.357156 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 987 Temperature: 1.150000 Total energy: -973.307409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.307409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.164925 (E_RNA) where: Base-Base interactions energy: -650.580 where: short stacking energy: -287.646 Base-Backbone interact. energy: 2.758 local terms energy: -326.343624 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 987 Temperature: 1.200000 Total energy: -932.552993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.552993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.936767 (E_RNA) where: Base-Base interactions energy: -635.959 where: short stacking energy: -291.324 Base-Backbone interact. energy: -5.292 local terms energy: -291.685748 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 987 Temperature: 1.250000 Total energy: -721.640188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.489011 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -213.035 Base-Backbone interact. energy: 2.875 local terms energy: -264.157960 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 987 Temperature: 1.300000 Total energy: -780.953572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.953572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.822878 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -212.982 Base-Backbone interact. energy: 2.760 local terms energy: -273.784990 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 987 Temperature: 1.350000 Total energy: -664.504446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.504446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858444 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -173.042 Base-Backbone interact. energy: -1.094 local terms energy: -252.546497 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 988 Temperature: 0.900000 Total energy: -1258.518755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.518755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.842036 (E_RNA) where: Base-Base interactions energy: -874.935 where: short stacking energy: -380.365 Base-Backbone interact. energy: -0.168 local terms energy: -383.738985 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -80.549 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -109.684 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 988 Temperature: 0.950000 Total energy: -1204.773861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.773861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.025149 (E_RNA) where: Base-Base interactions energy: -837.638 where: short stacking energy: -352.069 Base-Backbone interact. energy: 0.904 local terms energy: -368.291243 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -111.676 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 988 Temperature: 1.000000 Total energy: -1163.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.208536 (E_RNA) where: Base-Base interactions energy: -801.616 where: short stacking energy: -335.108 Base-Backbone interact. energy: -1.797 local terms energy: -361.795479 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 988 Temperature: 1.050000 Total energy: -1173.548109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.548109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.315368 (E_RNA) where: Base-Base interactions energy: -820.170 where: short stacking energy: -348.816 Base-Backbone interact. energy: -1.440 local terms energy: -352.705631 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -73.042 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -97.087 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 988 Temperature: 1.100000 Total energy: -1061.172521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.172521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.688811 (E_RNA) where: Base-Base interactions energy: -722.645 where: short stacking energy: -311.873 Base-Backbone interact. energy: -2.039 local terms energy: -337.004946 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -92.804 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 988 Temperature: 1.150000 Total energy: -990.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.831719 (E_RNA) where: Base-Base interactions energy: -665.141 where: short stacking energy: -282.706 Base-Backbone interact. energy: -1.991 local terms energy: -323.700323 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 988 Temperature: 1.200000 Total energy: -919.391110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.391110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.990547 (E_RNA) where: Base-Base interactions energy: -624.004 where: short stacking energy: -270.056 Base-Backbone interact. energy: 0.229 local terms energy: -297.216093 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 988 Temperature: 1.250000 Total energy: -739.542670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.542670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.218494 (E_RNA) where: Base-Base interactions energy: -488.337 where: short stacking energy: -221.675 Base-Backbone interact. energy: -1.313 local terms energy: -250.568170 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 988 Temperature: 1.300000 Total energy: -764.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.148893 (E_RNA) where: Base-Base interactions energy: -514.483 where: short stacking energy: -216.335 Base-Backbone interact. energy: -2.160 local terms energy: -249.506140 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 988 Temperature: 1.350000 Total energy: -670.210513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.210513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.339125 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -180.686 Base-Backbone interact. energy: -1.019 local terms energy: -247.682645 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 989 Temperature: 0.900000 Total energy: -1251.000741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.000741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.555289 (E_RNA) where: Base-Base interactions energy: -862.205 where: short stacking energy: -358.060 Base-Backbone interact. energy: 2.301 local terms energy: -391.651557 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -113.269 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 989 Temperature: 0.950000 Total energy: -1210.761944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.761944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.686191 (E_RNA) where: Base-Base interactions energy: -830.228 where: short stacking energy: -347.837 Base-Backbone interact. energy: -0.808 local terms energy: -380.649680 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -105.196 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 989 Temperature: 1.000000 Total energy: -1165.386232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.386232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.542706 (E_RNA) where: Base-Base interactions energy: -807.657 where: short stacking energy: -323.128 Base-Backbone interact. energy: 2.042 local terms energy: -359.927388 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -109.748 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 989 Temperature: 1.050000 Total energy: -1125.113352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.113352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.496475 (E_RNA) where: Base-Base interactions energy: -778.047 where: short stacking energy: -337.414 Base-Backbone interact. energy: 0.150 local terms energy: -347.600284 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -99.415 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 989 Temperature: 1.100000 Total energy: -1054.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.459973 (E_RNA) where: Base-Base interactions energy: -715.165 where: short stacking energy: -317.232 Base-Backbone interact. energy: -1.688 local terms energy: -338.607262 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -69.804 flat angles C4'-P-C4' energy: -72.812 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -95.079 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 989 Temperature: 1.150000 Total energy: -1012.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.540347 (E_RNA) where: Base-Base interactions energy: -683.993 where: short stacking energy: -298.012 Base-Backbone interact. energy: -0.773 local terms energy: -329.774490 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -100.210 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 989 Temperature: 1.200000 Total energy: -936.153759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.153759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.965889 (E_RNA) where: Base-Base interactions energy: -630.813 where: short stacking energy: -281.625 Base-Backbone interact. energy: 2.551 local terms energy: -308.703380 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 989 Temperature: 1.250000 Total energy: -767.824147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.824147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.144189 (E_RNA) where: Base-Base interactions energy: -498.908 where: short stacking energy: -248.875 Base-Backbone interact. energy: -0.731 local terms energy: -270.504797 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 989 Temperature: 1.300000 Total energy: -757.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.882550 (E_RNA) where: Base-Base interactions energy: -500.057 where: short stacking energy: -211.771 Base-Backbone interact. energy: 0.010 local terms energy: -265.835509 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 989 Temperature: 1.350000 Total energy: -693.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.415191 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -186.301 Base-Backbone interact. energy: -0.466 local terms energy: -272.546328 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 990 Temperature: 0.900000 Total energy: -1241.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.546047 (E_RNA) where: Base-Base interactions energy: -870.183 where: short stacking energy: -363.830 Base-Backbone interact. energy: -0.736 local terms energy: -370.627286 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -108.832 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 990 Temperature: 0.950000 Total energy: -1238.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.693549 (E_RNA) where: Base-Base interactions energy: -849.034 where: short stacking energy: -362.682 Base-Backbone interact. energy: -1.729 local terms energy: -388.929839 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -113.520 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 990 Temperature: 1.000000 Total energy: -1175.029411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.029411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.154270 (E_RNA) where: Base-Base interactions energy: -801.501 where: short stacking energy: -337.016 Base-Backbone interact. energy: -0.425 local terms energy: -373.228388 where: bonds (distance) C4'-P energy: -69.086 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -106.550 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 990 Temperature: 1.050000 Total energy: -1096.751165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.751165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.154034 (E_RNA) where: Base-Base interactions energy: -759.538 where: short stacking energy: -306.303 Base-Backbone interact. energy: -0.376 local terms energy: -337.239642 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 990 Temperature: 1.100000 Total energy: -1041.628742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.628742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.673566 (E_RNA) where: Base-Base interactions energy: -723.883 where: short stacking energy: -302.094 Base-Backbone interact. energy: -0.900 local terms energy: -317.891320 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -95.114 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 990 Temperature: 1.150000 Total energy: -1043.624779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.271752 (E_RNA) where: Base-Base interactions energy: -715.137 where: short stacking energy: -301.141 Base-Backbone interact. energy: 1.052 local terms energy: -330.187100 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 990 Temperature: 1.200000 Total energy: -934.952157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.298927 (E_RNA) where: Base-Base interactions energy: -627.848 where: short stacking energy: -268.523 Base-Backbone interact. energy: -0.485 local terms energy: -308.966027 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 990 Temperature: 1.250000 Total energy: -734.903009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.903009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.747842 (E_RNA) where: Base-Base interactions energy: -454.738 where: short stacking energy: -212.364 Base-Backbone interact. energy: -1.169 local terms energy: -279.841044 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 990 Temperature: 1.300000 Total energy: -750.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.332701 (E_RNA) where: Base-Base interactions energy: -502.376 where: short stacking energy: -205.549 Base-Backbone interact. energy: -1.724 local terms energy: -247.233252 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 990 Temperature: 1.350000 Total energy: -683.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.360065 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -186.678 Base-Backbone interact. energy: 3.215 local terms energy: -242.497637 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 991 Temperature: 0.900000 Total energy: -1249.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.832511 (E_RNA) where: Base-Base interactions energy: -849.220 where: short stacking energy: -365.780 Base-Backbone interact. energy: -1.104 local terms energy: -399.508533 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -114.599 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 991 Temperature: 0.950000 Total energy: -1203.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.415417 (E_RNA) where: Base-Base interactions energy: -821.970 where: short stacking energy: -344.123 Base-Backbone interact. energy: -1.220 local terms energy: -381.225493 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -105.255 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 991 Temperature: 1.000000 Total energy: -1137.785191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.785191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.439835 (E_RNA) where: Base-Base interactions energy: -777.495 where: short stacking energy: -320.007 Base-Backbone interact. energy: -0.633 local terms energy: -360.311866 where: bonds (distance) C4'-P energy: -71.201 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 991 Temperature: 1.050000 Total energy: -1099.425261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.425261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.264956 (E_RNA) where: Base-Base interactions energy: -746.728 where: short stacking energy: -322.679 Base-Backbone interact. energy: -2.573 local terms energy: -350.964143 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 991 Temperature: 1.100000 Total energy: -1015.909016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.525756 (E_RNA) where: Base-Base interactions energy: -688.579 where: short stacking energy: -324.894 Base-Backbone interact. energy: 1.888 local terms energy: -330.834595 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -100.957 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 991 Temperature: 1.150000 Total energy: -1019.073212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.073212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.340128 (E_RNA) where: Base-Base interactions energy: -697.094 where: short stacking energy: -297.256 Base-Backbone interact. energy: -1.702 local terms energy: -320.544376 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 991 Temperature: 1.200000 Total energy: -897.512800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.512800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.850635 (E_RNA) where: Base-Base interactions energy: -592.668 where: short stacking energy: -251.052 Base-Backbone interact. energy: 0.738 local terms energy: -305.920145 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 991 Temperature: 1.250000 Total energy: -805.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.465584 (E_RNA) where: Base-Base interactions energy: -534.882 where: short stacking energy: -219.450 Base-Backbone interact. energy: -0.990 local terms energy: -270.593395 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 991 Temperature: 1.300000 Total energy: -702.728628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.728628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.347960 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -226.479 Base-Backbone interact. energy: -0.526 local terms energy: -257.975114 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 991 Temperature: 1.350000 Total energy: -663.775391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.775391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.629287 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -189.428 Base-Backbone interact. energy: -0.977 local terms energy: -240.593412 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 992 Temperature: 0.900000 Total energy: -1247.138423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.138423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.845605 (E_RNA) where: Base-Base interactions energy: -863.586 where: short stacking energy: -359.065 Base-Backbone interact. energy: -1.034 local terms energy: -383.224891 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -114.995 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 992 Temperature: 0.950000 Total energy: -1204.584948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.584948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.118595 (E_RNA) where: Base-Base interactions energy: -832.258 where: short stacking energy: -361.703 Base-Backbone interact. energy: -1.462 local terms energy: -371.399182 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -114.174 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 992 Temperature: 1.000000 Total energy: -1125.921281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.921281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.660092 (E_RNA) where: Base-Base interactions energy: -770.905 where: short stacking energy: -328.700 Base-Backbone interact. energy: -2.295 local terms energy: -353.459771 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 992 Temperature: 1.050000 Total energy: -1102.463360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.463360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.879725 (E_RNA) where: Base-Base interactions energy: -738.311 where: short stacking energy: -322.764 Base-Backbone interact. energy: -1.793 local terms energy: -362.775807 where: bonds (distance) C4'-P energy: -71.773 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -95.431 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 992 Temperature: 1.100000 Total energy: -1012.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.167705 (E_RNA) where: Base-Base interactions energy: -659.994 where: short stacking energy: -285.226 Base-Backbone interact. energy: -1.556 local terms energy: -351.618081 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -95.020 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 992 Temperature: 1.150000 Total energy: -972.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.932863 (E_RNA) where: Base-Base interactions energy: -656.131 where: short stacking energy: -276.162 Base-Backbone interact. energy: -1.297 local terms energy: -315.505171 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 992 Temperature: 1.200000 Total energy: -940.941980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.941980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.505284 (E_RNA) where: Base-Base interactions energy: -620.947 where: short stacking energy: -276.608 Base-Backbone interact. energy: -0.777 local terms energy: -321.780654 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -82.460 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 992 Temperature: 1.250000 Total energy: -804.735743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.735743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.987248 (E_RNA) where: Base-Base interactions energy: -521.133 where: short stacking energy: -235.721 Base-Backbone interact. energy: -0.758 local terms energy: -284.096088 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 992 Temperature: 1.300000 Total energy: -703.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.247357 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -215.813 Base-Backbone interact. energy: 0.701 local terms energy: -250.271497 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 992 Temperature: 1.350000 Total energy: -675.227185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.227185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214994 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -186.203 Base-Backbone interact. energy: -2.015 local terms energy: -253.013965 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 993 Temperature: 0.900000 Total energy: -1252.568011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.298475 (E_RNA) where: Base-Base interactions energy: -846.197 where: short stacking energy: -358.213 Base-Backbone interact. energy: -3.168 local terms energy: -404.932982 where: bonds (distance) C4'-P energy: -80.996 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -82.065 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 993 Temperature: 0.950000 Total energy: -1184.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.149853 (E_RNA) where: Base-Base interactions energy: -821.481 where: short stacking energy: -337.507 Base-Backbone interact. energy: -0.404 local terms energy: -363.264193 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -82.639 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 993 Temperature: 1.000000 Total energy: -1106.683157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.683157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.456776 (E_RNA) where: Base-Base interactions energy: -752.644 where: short stacking energy: -327.950 Base-Backbone interact. energy: 0.551 local terms energy: -355.363965 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -100.372 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 993 Temperature: 1.050000 Total energy: -1055.964593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.964593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.348473 (E_RNA) where: Base-Base interactions energy: -709.104 where: short stacking energy: -296.634 Base-Backbone interact. energy: -0.350 local terms energy: -346.894993 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -77.048 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -88.075 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 993 Temperature: 1.100000 Total energy: -1064.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.016589 (E_RNA) where: Base-Base interactions energy: -752.577 where: short stacking energy: -317.199 Base-Backbone interact. energy: 1.048 local terms energy: -313.487836 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -89.144 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 993 Temperature: 1.150000 Total energy: -983.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.387539 (E_RNA) where: Base-Base interactions energy: -656.123 where: short stacking energy: -291.884 Base-Backbone interact. energy: 0.077 local terms energy: -328.341515 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -89.782 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 993 Temperature: 1.200000 Total energy: -1001.591609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.591609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.155866 (E_RNA) where: Base-Base interactions energy: -690.611 where: short stacking energy: -289.914 Base-Backbone interact. energy: 0.901 local terms energy: -312.445846 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -95.551 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 993 Temperature: 1.250000 Total energy: -806.820027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.820027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649220 (E_RNA) where: Base-Base interactions energy: -530.667 where: short stacking energy: -212.742 Base-Backbone interact. energy: -0.584 local terms energy: -276.397862 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 993 Temperature: 1.300000 Total energy: -690.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.500587 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -182.043 Base-Backbone interact. energy: -0.347 local terms energy: -259.837558 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 993 Temperature: 1.350000 Total energy: -695.154919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.154919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.396570 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -200.283 Base-Backbone interact. energy: -0.231 local terms energy: -270.480527 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 994 Temperature: 0.900000 Total energy: -1273.095386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.095386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.492815 (E_RNA) where: Base-Base interactions energy: -877.330 where: short stacking energy: -378.525 Base-Backbone interact. energy: 0.214 local terms energy: -396.376637 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -113.863 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 994 Temperature: 0.950000 Total energy: -1180.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.519578 (E_RNA) where: Base-Base interactions energy: -822.313 where: short stacking energy: -342.162 Base-Backbone interact. energy: 1.018 local terms energy: -359.224698 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -81.444 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -106.717 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 994 Temperature: 1.000000 Total energy: -1116.590779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.590779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.890741 (E_RNA) where: Base-Base interactions energy: -754.746 where: short stacking energy: -324.785 Base-Backbone interact. energy: -1.311 local terms energy: -361.833570 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 994 Temperature: 1.050000 Total energy: -1044.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.756543 (E_RNA) where: Base-Base interactions energy: -688.485 where: short stacking energy: -299.960 Base-Backbone interact. energy: -0.247 local terms energy: -357.024368 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -98.201 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 994 Temperature: 1.100000 Total energy: -1029.457427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.457427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.859925 (E_RNA) where: Base-Base interactions energy: -692.094 where: short stacking energy: -286.112 Base-Backbone interact. energy: -0.320 local terms energy: -337.446397 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -94.098 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 994 Temperature: 1.150000 Total energy: -986.100398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.100398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.449568 (E_RNA) where: Base-Base interactions energy: -661.337 where: short stacking energy: -289.732 Base-Backbone interact. energy: 0.855 local terms energy: -326.967988 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 994 Temperature: 1.200000 Total energy: -953.015316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.015316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.431161 (E_RNA) where: Base-Base interactions energy: -645.590 where: short stacking energy: -268.904 Base-Backbone interact. energy: 1.270 local terms energy: -309.111022 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 994 Temperature: 1.250000 Total energy: -803.011739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.011739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.802586 (E_RNA) where: Base-Base interactions energy: -531.961 where: short stacking energy: -229.629 Base-Backbone interact. energy: -1.477 local terms energy: -270.364690 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 994 Temperature: 1.300000 Total energy: -709.468750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.468750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.805914 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -186.784 Base-Backbone interact. energy: 0.082 local terms energy: -270.792343 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 994 Temperature: 1.350000 Total energy: -666.002289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.002289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.667738 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -188.426 Base-Backbone interact. energy: 0.773 local terms energy: -251.821877 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 995 Temperature: 0.900000 Total energy: -1261.747152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.747152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.779087 (E_RNA) where: Base-Base interactions energy: -861.572 where: short stacking energy: -369.533 Base-Backbone interact. energy: -0.595 local terms energy: -400.612463 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -80.684 flat angles C4'-P-C4' energy: -84.554 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -116.515 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 995 Temperature: 0.950000 Total energy: -1210.326031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.326031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.483116 (E_RNA) where: Base-Base interactions energy: -825.684 where: short stacking energy: -372.971 Base-Backbone interact. energy: -0.510 local terms energy: -384.289258 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -114.020 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 995 Temperature: 1.000000 Total energy: -1120.254497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.254497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.620814 (E_RNA) where: Base-Base interactions energy: -790.706 where: short stacking energy: -339.146 Base-Backbone interact. energy: -0.810 local terms energy: -329.104870 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -102.422 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 995 Temperature: 1.050000 Total energy: -1073.145775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.145775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.548795 (E_RNA) where: Base-Base interactions energy: -729.675 where: short stacking energy: -318.129 Base-Backbone interact. energy: -0.721 local terms energy: -344.153199 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 995 Temperature: 1.100000 Total energy: -1029.237006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.237006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.746835 (E_RNA) where: Base-Base interactions energy: -686.923 where: short stacking energy: -302.881 Base-Backbone interact. energy: -0.875 local terms energy: -341.948198 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -89.848 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 995 Temperature: 1.150000 Total energy: -954.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.134652 (E_RNA) where: Base-Base interactions energy: -668.350 where: short stacking energy: -284.725 Base-Backbone interact. energy: 0.190 local terms energy: -286.975173 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 995 Temperature: 1.200000 Total energy: -921.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.622514 (E_RNA) where: Base-Base interactions energy: -628.181 where: short stacking energy: -257.697 Base-Backbone interact. energy: -1.632 local terms energy: -292.810212 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 995 Temperature: 1.250000 Total energy: -797.601752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.601752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.159932 (E_RNA) where: Base-Base interactions energy: -534.206 where: short stacking energy: -229.881 Base-Backbone interact. energy: 0.983 local terms energy: -264.936985 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 995 Temperature: 1.300000 Total energy: -693.291139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.291139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.596227 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -185.479 Base-Backbone interact. energy: 0.057 local terms energy: -255.838889 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 995 Temperature: 1.350000 Total energy: -677.715088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.715088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.279797 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -175.587 Base-Backbone interact. energy: 2.442 local terms energy: -264.703206 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 996 Temperature: 0.900000 Total energy: -1205.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.840030 (E_RNA) where: Base-Base interactions energy: -832.606 where: short stacking energy: -354.510 Base-Backbone interact. energy: -0.219 local terms energy: -374.015192 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -105.624 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 996 Temperature: 0.950000 Total energy: -1239.675700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.675700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.024654 (E_RNA) where: Base-Base interactions energy: -840.155 where: short stacking energy: -363.386 Base-Backbone interact. energy: -0.297 local terms energy: -399.572573 where: bonds (distance) C4'-P energy: -73.514 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -116.732 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 996 Temperature: 1.000000 Total energy: -1122.924481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.924481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.316818 (E_RNA) where: Base-Base interactions energy: -751.642 where: short stacking energy: -327.609 Base-Backbone interact. energy: 1.425 local terms energy: -373.100232 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 996 Temperature: 1.050000 Total energy: -1088.978271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.978271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.510308 (E_RNA) where: Base-Base interactions energy: -744.701 where: short stacking energy: -294.657 Base-Backbone interact. energy: -1.067 local terms energy: -343.742671 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 996 Temperature: 1.100000 Total energy: -1004.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.213638 (E_RNA) where: Base-Base interactions energy: -689.522 where: short stacking energy: -294.633 Base-Backbone interact. energy: -1.052 local terms energy: -314.639235 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 996 Temperature: 1.150000 Total energy: -989.429684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.071241 (E_RNA) where: Base-Base interactions energy: -678.668 where: short stacking energy: -298.922 Base-Backbone interact. energy: -0.553 local terms energy: -310.849956 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -91.165 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 996 Temperature: 1.200000 Total energy: -898.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.766349 (E_RNA) where: Base-Base interactions energy: -618.575 where: short stacking energy: -256.717 Base-Backbone interact. energy: 0.596 local terms energy: -280.786752 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -66.941 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 996 Temperature: 1.250000 Total energy: -828.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.816601 (E_RNA) where: Base-Base interactions energy: -552.982 where: short stacking energy: -238.751 Base-Backbone interact. energy: -1.724 local terms energy: -275.110648 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 996 Temperature: 1.300000 Total energy: -715.339610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.757762 (E_RNA) where: Base-Base interactions energy: -462.237 where: short stacking energy: -214.334 Base-Backbone interact. energy: -1.808 local terms energy: -251.713333 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 996 Temperature: 1.350000 Total energy: -677.814803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.814803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.345281 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -191.815 Base-Backbone interact. energy: -2.434 local terms energy: -238.628464 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 997 Temperature: 0.900000 Total energy: -1205.688948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.688948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.428579 (E_RNA) where: Base-Base interactions energy: -821.185 where: short stacking energy: -358.050 Base-Backbone interact. energy: 0.076 local terms energy: -385.319956 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -113.936 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 997 Temperature: 0.950000 Total energy: -1235.009200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.009200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.624366 (E_RNA) where: Base-Base interactions energy: -866.313 where: short stacking energy: -352.948 Base-Backbone interact. energy: -1.150 local terms energy: -368.161686 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -57.072 tors. eta vs tors. theta energy: -104.285 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 997 Temperature: 1.000000 Total energy: -1118.827719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.827719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.204905 (E_RNA) where: Base-Base interactions energy: -758.336 where: short stacking energy: -329.228 Base-Backbone interact. energy: -0.612 local terms energy: -360.257706 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -97.732 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 997 Temperature: 1.050000 Total energy: -1073.549170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.187566 (E_RNA) where: Base-Base interactions energy: -742.866 where: short stacking energy: -323.153 Base-Backbone interact. energy: 0.109 local terms energy: -331.430303 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 997 Temperature: 1.100000 Total energy: -992.116712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.116712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.968788 (E_RNA) where: Base-Base interactions energy: -684.868 where: short stacking energy: -290.249 Base-Backbone interact. energy: -1.092 local terms energy: -307.008593 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -92.086 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 997 Temperature: 1.150000 Total energy: -1014.417253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.878887 (E_RNA) where: Base-Base interactions energy: -683.185 where: short stacking energy: -307.772 Base-Backbone interact. energy: -0.339 local terms energy: -332.354495 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -92.852 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 997 Temperature: 1.200000 Total energy: -901.282781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.282781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.370620 (E_RNA) where: Base-Base interactions energy: -612.795 where: short stacking energy: -276.651 Base-Backbone interact. energy: -0.844 local terms energy: -289.731558 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 997 Temperature: 1.250000 Total energy: -841.609622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.609622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.604095 (E_RNA) where: Base-Base interactions energy: -545.431 where: short stacking energy: -238.646 Base-Backbone interact. energy: -3.108 local terms energy: -294.064780 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 997 Temperature: 1.300000 Total energy: -699.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.449071 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -190.197 Base-Backbone interact. energy: -0.435 local terms energy: -254.470160 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 997 Temperature: 1.350000 Total energy: -712.780400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.780400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.290025 (E_RNA) where: Base-Base interactions energy: -452.456 where: short stacking energy: -191.739 Base-Backbone interact. energy: -0.896 local terms energy: -259.938014 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 998 Temperature: 0.900000 Total energy: -1250.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.461042 (E_RNA) where: Base-Base interactions energy: -861.613 where: short stacking energy: -364.214 Base-Backbone interact. energy: 0.074 local terms energy: -389.921465 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -114.614 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 998 Temperature: 0.950000 Total energy: -1197.210507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.210507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.543873 (E_RNA) where: Base-Base interactions energy: -827.405 where: short stacking energy: -353.708 Base-Backbone interact. energy: -0.639 local terms energy: -369.499807 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -104.831 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 998 Temperature: 1.000000 Total energy: -1136.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.185559 (E_RNA) where: Base-Base interactions energy: -773.559 where: short stacking energy: -335.573 Base-Backbone interact. energy: -1.114 local terms energy: -361.513166 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -53.544 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 998 Temperature: 1.050000 Total energy: -1053.252079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.252079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.710870 (E_RNA) where: Base-Base interactions energy: -724.357 where: short stacking energy: -295.868 Base-Backbone interact. energy: -0.197 local terms energy: -329.157380 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -94.052 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 998 Temperature: 1.100000 Total energy: -1040.577481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.577481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.321312 (E_RNA) where: Base-Base interactions energy: -699.159 where: short stacking energy: -282.809 Base-Backbone interact. energy: 0.371 local terms energy: -342.533713 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 998 Temperature: 1.150000 Total energy: -934.783341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.783341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.964349 (E_RNA) where: Base-Base interactions energy: -626.557 where: short stacking energy: -278.425 Base-Backbone interact. energy: -0.632 local terms energy: -308.775497 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -80.886 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 998 Temperature: 1.200000 Total energy: -947.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.311068 (E_RNA) where: Base-Base interactions energy: -626.354 where: short stacking energy: -274.237 Base-Backbone interact. energy: 2.367 local terms energy: -324.323681 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 998 Temperature: 1.250000 Total energy: -801.473666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.473666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.866481 (E_RNA) where: Base-Base interactions energy: -529.195 where: short stacking energy: -227.453 Base-Backbone interact. energy: -1.417 local terms energy: -271.254769 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 998 Temperature: 1.300000 Total energy: -694.868007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.868007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.984752 (E_RNA) where: Base-Base interactions energy: -453.040 where: short stacking energy: -209.022 Base-Backbone interact. energy: -0.120 local terms energy: -243.824904 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 998 Temperature: 1.350000 Total energy: -673.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.908304 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.558 local terms energy: -241.694199 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 999 Temperature: 0.900000 Total energy: -1246.161264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.161264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.404721 (E_RNA) where: Base-Base interactions energy: -872.754 where: short stacking energy: -380.710 Base-Backbone interact. energy: 2.793 local terms energy: -376.443789 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -113.166 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 999 Temperature: 0.950000 Total energy: -1190.433579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.433579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.092704 (E_RNA) where: Base-Base interactions energy: -815.077 where: short stacking energy: -361.144 Base-Backbone interact. energy: 0.017 local terms energy: -376.032089 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -70.730 flat angles C4'-P-C4' energy: -73.509 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 999 Temperature: 1.000000 Total energy: -1132.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.381156 (E_RNA) where: Base-Base interactions energy: -770.356 where: short stacking energy: -344.398 Base-Backbone interact. energy: -0.378 local terms energy: -362.646782 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -72.224 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 999 Temperature: 1.050000 Total energy: -1084.832574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.832574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.256811 (E_RNA) where: Base-Base interactions energy: -732.416 where: short stacking energy: -314.243 Base-Backbone interact. energy: 1.514 local terms energy: -354.354119 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 999 Temperature: 1.100000 Total energy: -1006.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.627743 (E_RNA) where: Base-Base interactions energy: -671.588 where: short stacking energy: -286.869 Base-Backbone interact. energy: -1.049 local terms energy: -334.989909 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 999 Temperature: 1.150000 Total energy: -952.399999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.002449 (E_RNA) where: Base-Base interactions energy: -632.779 where: short stacking energy: -265.350 Base-Backbone interact. energy: -1.009 local terms energy: -319.213768 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 999 Temperature: 1.200000 Total energy: -881.999971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.999971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.330370 (E_RNA) where: Base-Base interactions energy: -598.292 where: short stacking energy: -259.716 Base-Backbone interact. energy: 1.043 local terms energy: -285.081761 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 999 Temperature: 1.250000 Total energy: -800.426025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.426025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.165793 (E_RNA) where: Base-Base interactions energy: -514.031 where: short stacking energy: -226.851 Base-Backbone interact. energy: -1.345 local terms energy: -285.789077 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 999 Temperature: 1.300000 Total energy: -701.352663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.352663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.089470 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -195.594 Base-Backbone interact. energy: -1.331 local terms energy: -269.184698 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 999 Temperature: 1.350000 Total energy: -686.269761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.269761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670454 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -190.096 Base-Backbone interact. energy: -1.231 local terms energy: -258.685624 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 1000 Temperature: 0.900000 Total energy: -1252.456003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.456003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.844055 (E_RNA) where: Base-Base interactions energy: -856.196 where: short stacking energy: -345.368 Base-Backbone interact. energy: 1.104 local terms energy: -397.751233 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -62.199 tors. eta vs tors. theta energy: -104.890 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 1000 Temperature: 0.950000 Total energy: -1205.812517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.812517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.001881 (E_RNA) where: Base-Base interactions energy: -828.402 where: short stacking energy: -355.196 Base-Backbone interact. energy: -0.305 local terms energy: -377.295000 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -112.755 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 1000 Temperature: 1.000000 Total energy: -1135.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.988129 (E_RNA) where: Base-Base interactions energy: -775.855 where: short stacking energy: -335.724 Base-Backbone interact. energy: 0.279 local terms energy: -360.412417 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 1000 Temperature: 1.050000 Total energy: -1074.480831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.480831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.202911 (E_RNA) where: Base-Base interactions energy: -735.620 where: short stacking energy: -317.431 Base-Backbone interact. energy: -2.596 local terms energy: -336.986180 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -75.604 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -93.160 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 1000 Temperature: 1.100000 Total energy: -1018.692921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.561290 (E_RNA) where: Base-Base interactions energy: -707.265 where: short stacking energy: -311.620 Base-Backbone interact. energy: -1.243 local terms energy: -311.053171 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 1000 Temperature: 1.150000 Total energy: -994.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.745165 (E_RNA) where: Base-Base interactions energy: -690.409 where: short stacking energy: -302.692 Base-Backbone interact. energy: 2.573 local terms energy: -307.909557 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -82.389 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 1000 Temperature: 1.200000 Total energy: -915.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.248823 (E_RNA) where: Base-Base interactions energy: -641.431 where: short stacking energy: -267.838 Base-Backbone interact. energy: -1.951 local terms energy: -271.867585 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 1000 Temperature: 1.250000 Total energy: -784.965831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.965831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.454221 (E_RNA) where: Base-Base interactions energy: -510.881 where: short stacking energy: -205.351 Base-Backbone interact. energy: 1.858 local terms energy: -276.430885 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 1000 Temperature: 1.300000 Total energy: -729.013465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.013465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.333638 (E_RNA) where: Base-Base interactions energy: -457.795 where: short stacking energy: -189.609 Base-Backbone interact. energy: 0.538 local terms energy: -277.076694 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1000 Temperature: 1.350000 Total energy: -672.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.600119 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.796 local terms energy: -228.701115 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 1001 Temperature: 0.900000 Total energy: -1242.673862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.012337 (E_RNA) where: Base-Base interactions energy: -865.501 where: short stacking energy: -365.143 Base-Backbone interact. energy: -1.054 local terms energy: -376.457080 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 1001 Temperature: 0.950000 Total energy: -1199.751623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.751623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.181833 (E_RNA) where: Base-Base interactions energy: -822.559 where: short stacking energy: -365.774 Base-Backbone interact. energy: -1.110 local terms energy: -376.512961 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -118.772 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 1001 Temperature: 1.000000 Total energy: -1118.936954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.936954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.635101 (E_RNA) where: Base-Base interactions energy: -778.344 where: short stacking energy: -337.009 Base-Backbone interact. energy: -1.431 local terms energy: -339.860813 where: bonds (distance) C4'-P energy: -64.420 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -96.840 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 1001 Temperature: 1.050000 Total energy: -1057.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.092760 (E_RNA) where: Base-Base interactions energy: -693.838 where: short stacking energy: -304.365 Base-Backbone interact. energy: -0.465 local terms energy: -363.789972 where: bonds (distance) C4'-P energy: -66.702 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -100.790 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 1001 Temperature: 1.100000 Total energy: -1043.103236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.103236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.213049 (E_RNA) where: Base-Base interactions energy: -707.869 where: short stacking energy: -309.042 Base-Backbone interact. energy: -0.523 local terms energy: -336.821154 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 1001 Temperature: 1.150000 Total energy: -994.523354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.523354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.644734 (E_RNA) where: Base-Base interactions energy: -670.759 where: short stacking energy: -297.872 Base-Backbone interact. energy: -1.445 local terms energy: -323.441386 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 1001 Temperature: 1.200000 Total energy: -933.363452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.363452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.607527 (E_RNA) where: Base-Base interactions energy: -616.941 where: short stacking energy: -270.494 Base-Backbone interact. energy: -1.260 local terms energy: -316.406581 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 1001 Temperature: 1.250000 Total energy: -761.621650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.621650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.435840 (E_RNA) where: Base-Base interactions energy: -491.302 where: short stacking energy: -201.889 Base-Backbone interact. energy: -1.658 local terms energy: -269.475790 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 1001 Temperature: 1.300000 Total energy: -799.229916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.229916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.080137 (E_RNA) where: Base-Base interactions energy: -527.796 where: short stacking energy: -212.814 Base-Backbone interact. energy: 0.443 local terms energy: -273.727301 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1001 Temperature: 1.350000 Total energy: -671.106854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.106854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.392483 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -183.303 Base-Backbone interact. energy: -0.770 local terms energy: -252.748909 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 98965390 moves confirmed later: 106683995 all moves confirmed: 205649385 percent of confirmed moves: 12.853087 current total energy: -1148.835815 recalc. total energy: -1148.835815 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 94740607 moves confirmed later: 101057556 all moves confirmed: 195798163 percent of confirmed moves: 12.237385 current total energy: -1127.103010 recalc. total energy: -1127.103010 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 127725168 moves confirmed later: 144222340 all moves confirmed: 271947508 percent of confirmed moves: 16.996719 current total energy: -1027.494500 recalc. total energy: -1027.494500 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 120541878 moves confirmed later: 134621050 all moves confirmed: 255162928 percent of confirmed moves: 15.947683 current total energy: -955.807796 recalc. total energy: -955.807796 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 133896642 moves confirmed later: 152108415 all moves confirmed: 286005057 percent of confirmed moves: 17.875316 current total energy: -956.640331 recalc. total energy: -956.640331 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 141224416 moves confirmed later: 162079107 all moves confirmed: 303303523 percent of confirmed moves: 18.956470 current total energy: -898.332915 recalc. total energy: -898.332915 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 155740686 moves confirmed later: 180943738 all moves confirmed: 336684424 percent of confirmed moves: 21.042776 current total energy: -822.976380 recalc. total energy: -822.976380 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 139246137 moves confirmed later: 159561867 all moves confirmed: 298808004 percent of confirmed moves: 18.675500 current total energy: -652.018450 recalc. total energy: -652.018450 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 155365470 moves confirmed later: 180558546 all moves confirmed: 335924016 percent of confirmed moves: 20.995251 current total energy: -592.498160 recalc. total energy: -592.498160 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 172649263 moves confirmed later: 203265903 all moves confirmed: 375915166 percent of confirmed moves: 23.494698 current total energy: -658.946748 recalc. total energy: -658.946748 out arg RESULTS//1/SSRC10-673bd200_01 Time of doing 16000000 iterations: 22268.974 seconds